Sudan Black B C29H24N6 structure

C29H24N6 structure
Molecular Formula C29H24N6
Average mass 456.541 Da
Density 1.3±0.1 g/cm3
Boiling Point 726.0±60.0 °C at 760 mmHg
Flash Point 392.9±32.9 °C
Molar Refractivity 139.4±0.5 cm3
Polarizability 55.3±0.5 10-24cm3
Surface Tension 51.5±7.0 dyne/cm
Molar Volume 359.7±7.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 726.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.9±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 139.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 203625.95
ACD/KOC (pH 5.5): 219376.86
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204356.11
ACD/KOC (pH 7.4): 220163.48
Polar Surface Area: 74 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 359.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 647.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 281.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.89E-015 (Modified Grain method)
 Subcooled liquid VP: 4.07E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.155e-006
 log Kow used: 8.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6223e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.26E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.81 (KowWin est)
 Log Kaw used: -11.759 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.569
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4768
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1295 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7182 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.8533
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5216
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.43E-010 Pa (4.07E-012 mm Hg)
 Log Koa (Koawin est ): 20.569
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.53E+003 
 Octanol/air (Koa) model: 9.1E+007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 183.8694 E-12 cm3/molecule-sec
 Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.698 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.496E+007
 Log Koc: 7.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.000 (BCF = 10)
 log Kow used: 8.81 (estimated)

 Volatilization from Water:
 Henry LC: 4.26E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.937E+010 hours (1.224E+009 days)
 Half-Life from Model Lake : 3.204E+011 hours (1.335E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00429 1.4 1000 
 Water 0.702 4.32e+003 1000 
 Soil 43.3 8.64e+003 1000 
 Sediment 56 3.89e+004 0 
 Persistence Time: 1.17e+004 hr




 

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