3-Bromo-4-methylaniline C7H8BrN structure

C7H8BrN structure
Molecular Formula C7H8BrN
Average mass 186.049 Da
Density 1.5±0.1 g/cm3
Boiling Point 258.3±20.0 °C at 760 mmHg
Flash Point 110.0±21.8 °C
Molar Refractivity 43.0±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 44.8±3.0 dyne/cm
Molar Volume 124.2±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 258.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.0±21.8 °C
Index of Refraction: 1.609
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.04
ACD/KOC (pH 5.5): 616.22
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.62
ACD/KOC (pH 7.4): 633.57
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 124.2±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) = 2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 253.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0196 (Modified Grain method)
 MP (exp database): 26 deg C
 BP (exp database): 255.5 deg C
 Subcooled liquid VP: 0.02 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): 367.1
 log Kow used: 2.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1900.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.37E-007 atm-m3/mole
 Group Method: 9.74E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.307E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.51 (KowWin est)
 Log Kaw used: -4.466 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.976
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3696
 Biowin2 (Non-Linear Model) : 0.0665
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4422 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2489 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2338
 Biowin6 (MITI Non-Linear Model): 0.1299
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0998
 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): 2.67 Pa (0.02 mm Hg)
 Log Koa (Koawin est ): 6.976
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-006 
 Octanol/air (Koa) model: 2.32E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-005 
 Mackay model : 9E-005 
 Octanol/air (Koa) model: 0.000186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 83.2052 E-12 cm3/molecule-sec
 Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.543 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log Koc: 2.079 

 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 = 1.235 (BCF = 17.19)
 log Kow used: 2.51 (estimated)

 Volatilization from Water:
 Henry LC: 9.74E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 821.3 hours (34.22 days)
 Half-Life from Model Lake : 9074 hours (378.1 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.02 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.156 3.08 1000 
 Water 23.2 900 1000 
 Soil 76.5 1.8e+003 1000 
 Sediment 0.193 8.1e+003 0 
 Persistence Time: 934 hr




 

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