ChemSpider 2D Image | 3-(Trifluoromethyl)aniline | C7H6F3N

3-(Trifluoromethyl)aniline

  • Molecular FormulaC7H6F3N
  • Average mass161.124 Da
  • Monoisotopic mass161.045227 Da
  • ChemSpider ID7097

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Amino-3-(trifluoromethyl)benzene
202-643-4 [EINECS]
3-(Trifluormethyl)anilin [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)aniline [ACD/IUPAC Name]
3-(Trifluorométhyl)aniline [French] [ACD/IUPAC Name]
3-(Trifluoromethyl)benzenamine
387672 [Beilstein]
3-Aminobenzotrifluoride
98-16-8 [RN]
Benzenamine, 3-(trifluoromethyl)- [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007797 [DBID]
Z1RWM538YN [DBID]
07060_FLUKA [DBID]
2646-97-1, 498-15-7, 98-16-8 [DBID]
A41801_ALDRICH [DBID]
AI3-07422 [DBID]
BRN 0387672 [DBID]
CCRIS 2812 [DBID]
CCRIS 4693 [DBID]
HSDB 4249 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 187.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 85.0±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: 2.39
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.44
ACD/KOC (pH 5.5): 419.11
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.68
ACD/KOC (pH 7.4): 422.17
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) =  2.29
       Exper. Ref:  Debnath,AK et al. (1992)

 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):  0.686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.5 deg C
    BP  (exp database):  187 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  749
       log Kow used: 2.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5460 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.72 mg/L
    Wat Sol (Exper. database match) =  5460.00
       Exper. Ref:  KUHNE,R ET AL. (1995)

 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]:  1.942E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (exp database)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.461
      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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 5.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  7.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  5.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2900 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (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:               3.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           15.8         1000       
   Water     23.9            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement