ChemSpider 2D Image | (1E)-N-Benzyl-2,2,2-trifluoroethanimine | C9H8F3N

(1E)-N-Benzyl-2,2,2-trifluoroethanimine

  • Molecular FormulaC9H8F3N
  • Average mass187.162 Da
  • Monoisotopic mass187.060883 Da
  • ChemSpider ID8305790

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Benzyl-2,2,2-trifluorethanimin [German] [ACD/IUPAC Name]
(1E)-N-Benzyl-2,2,2-trifluoroethanimine [ACD/IUPAC Name]
(1E)-N-Benzyl-2,2,2-trifluoroéthanimine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-[(1E)-2,2,2-trifluoroethylidene]- [ACD/Index Name]
(1E)-N-Benzyl-2,2,2-trifluoroethan-1-imine
1997-85-9 [RN]
1-Phenyl-N-(2,2,2-trifluoroethylidene)methanamine
Benzenemethanamine,N-(2,2,2-trifluoroethylidene)-
Benzyl(2,2,2-trifluoroethylidene)amine
MFCD18434529
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 173.9±40.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 59.0±27.3 °C
Index of Refraction: 1.445
Molar Refractivity: 44.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.76
ACD/KOC (pH 5.5): 1060.62
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.82
ACD/KOC (pH 7.4): 1070.07
Polar Surface Area: 12 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 27.0±7.0 dyne/cm
Molar Volume: 167.7±7.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.739  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  301.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1403 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -0.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2661
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4039
 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):  89.6 Pa (0.672 mm Hg)
  Log Koa (Koawin est  ): 3.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  5.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  4.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9168 E-12 cm3/molecule-sec
      Half-Life =     1.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7169
      Log Koc:  3.855 

 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 = 1.308 (BCF = 20.31)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00409 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.592  hours
    Half-Life from Model Lake :      132.1  hours   (5.503 days)

 Removal In Wastewater Treatment:
    Total removal:              62.55  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:               60.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.5            43.4         1000       
   Water     42.6            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 192 hr

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