tri(4-bromophenyl)amine C18H12Br3N structure

C18H12Br3N structure
Molecular Formula C18H12Br3N
Average mass 482.007 Da
Density 1.8±0.1 g/cm3
Boiling Point 514.9±45.0 °C at 760 mmHg
Flash Point 265.2±28.7 °C
Molar Refractivity 103.2±0.3 cm3
Polarizability 40.9±0.5 10-24cm3
Surface Tension 54.0±3.0 dyne/cm
Molar Volume 269.1±3.0 cm3

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

Density: 1.8±0.1 g/cm3
Boiling Point: 514.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.2±28.7 °C
Index of Refraction: 1.693
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 161720.31
ACD/KOC (pH 5.5): 186213.20
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 161720.31
ACD/KOC (pH 7.4): 186213.20
Polar Surface Area: 3 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 269.1±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) = 7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 458.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 192.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.34E-009 (Modified Grain method)
 Subcooled liquid VP: 3.08E-007 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): 0.0002358
 log Kow used: 7.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0045982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.42E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.436E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.73 (KowWin est)
 Log Kaw used: -4.854 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0182
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4712 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4038 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2077
 Biowin6 (MITI Non-Linear Model): 0.0019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3839
 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): 4.11E-005 Pa (3.08E-007 mm Hg)
 Log Koa (Koawin est ): 12.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0731 
 Octanol/air (Koa) model: 0.942 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.725 
 Mackay model : 0.854 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 126.0147 E-12 cm3/molecule-sec
 Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.019 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.156E+005
 Log Koc: 5.499 

 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 = 3.816 (BCF = 6551)
 log Kow used: 7.73 (estimated)

 Volatilization from Water:
 Henry LC: 3.42E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3761 hours (156.7 days)
 Half-Life from Model Lake : 4.121E+004 hours (1717 days)

 Removal In Wastewater Treatment:
 Total removal: 94.00 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.22 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 0.00818 2.04 1000 
 Water 0.755 4.32e+003 1000 
 Soil 40.5 8.64e+003 1000 
 Sediment 58.7 3.89e+004 0 
 Persistence Time: 1.09e+004 hr




 

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