2,6-Dibromo-p-toluidine C7H7Br2N structure

C7H7Br2N structure
Molecular Formula C7H7Br2N
Average mass 264.945 Da
Density 1.9±0.1 g/cm3
Boiling Point 283.3±35.0 °C at 760 mmHg
Flash Point 125.2±25.9 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 49.2±3.0 dyne/cm
Molar Volume 140.4±3.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 283.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 125.2±25.9 °C
Index of Refraction: 1.642
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.48
ACD/KOC (pH 5.5): 1579.78
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.49
ACD/KOC (pH 7.4): 1579.82
Polar Surface Area: 26 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 140.4±3.0 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) = 3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000648 (Modified Grain method)
 Subcooled liquid VP: 0.00243 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): 24.21
 log Kow used: 3.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 459.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E-007 atm-m3/mole
 Group Method: 4.06E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.331E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (KowWin est)
 Log Kaw used: -4.865 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.265
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2217
 Biowin2 (Non-Linear Model) : 0.0043
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1319 (months )
 Biowin4 (Primary Survey Model) : 2.9816 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1577
 Biowin6 (MITI Non-Linear Model): 0.0574
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0044
 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): 0.324 Pa (0.00243 mm Hg)
 Log Koa (Koawin est ): 8.265
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.26E-006 
 Octanol/air (Koa) model: 4.52E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000334 
 Mackay model : 0.00074 
 Octanol/air (Koa) model: 0.0036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4408 E-12 cm3/molecule-sec
 Half-Life = 3.109 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 198.3
 Log Koc: 2.297 

 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 = 1.921 (BCF = 83.28)
 log Kow used: 3.40 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2349 hours (97.87 days)
 Half-Life from Model Lake : 2.576E+004 hours (1073 days)

 Removal In Wastewater Treatment:
 Total removal: 10.97 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 10.78 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.677 74.6 1000 
 Water 12.9 1.44e+003 1000 
 Soil 85.6 2.88e+003 1000 
 Sediment 0.862 1.3e+004 0 
 Persistence Time: 1.89e+003 hr




 

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