4-(Trifluoromethyl)aniline C7H6F3N structure

C7H6F3N structure
Molecular Formula C7H6F3N
Average mass 161.124 Da
Density 1.3±0.1 g/cm3
Boiling Point 190.0±40.0 °C at 760 mmHg
Flash Point 86.7±0.0 °C
Molar Refractivity 35.5±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 125.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 190.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.12
ACD/KOC (pH 5.5): 339.54
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.16
ACD/KOC (pH 7.4): 340.16
Polar Surface Area: 26 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 125.2±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) = 2.04
Log Kow (Exper. database match) = 1.95
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 190.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.411 (Modified Grain method)
MP (exp database): 38 deg C
BP (exp database): 117.5 @ 60 mm Hg deg C
Subcooled liquid VP: 0.539 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): 1462
log Kow used: 1.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 605.72 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.65E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.960E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (exp database)
Log Kaw used: -3.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.121
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0833
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1952 (months )
Biowin4 (Primary Survey Model) : 3.2325 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1601
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1765
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): 71.9 Pa (0.539 mm Hg)
Log Koa (Koawin est ): 5.121
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-008 
Octanol/air (Koa) model: 3.24E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.51E-006 
Mackay model : 3.34E-006 
Octanol/air (Koa) model: 2.59E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6371 E-12 cm3/molecule-sec
Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.932 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 319.6
Log Koc: 2.505 
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 = 0.802 (BCF = 6.331)
log Kow used: 1.95 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.34 hours (1.931 days)
Half-Life from Model Lake : 611.9 hours (25.5 days)
Removal In Wastewater Treatment:
Total removal: 3.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.708 11.9 1000 
Water 31.6 1.44e+003 1000 
Soil 67.5 2.88e+003 1000 
Sediment 0.118 1.3e+004 0 
Persistence Time: 897 hr

Click to predict properties on the Chemicalize site

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