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




 

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