ChemSpider 2D Image | 2,2,2-Trifluoro-N-phenylethanimidamide | C8H7F3N2

2,2,2-Trifluoro-N-phenylethanimidamide

  • Molecular FormulaC8H7F3N2
  • Average mass188.150 Da
  • Monoisotopic mass188.056137 Da
  • ChemSpider ID220251

More details:

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

(1Z)-2,2,2-Trifluor-N'-phenylethanimidamid [German] [ACD/IUPAC Name]
(1z)-2,2,2-trifluoro-n'-phenylethanimidamide
2,2,2-Trifluoro-N-phenylethanimidamide
350-93-6 [RN]
ethanimidamide, 2,2,2-trifluoro-N'-phenyl-, (1Z)-
(1z)-2,2,2-trifluoro-n-phenylethanimidamide
2,2,2-Trifluoro-N-phenyl-acetamidine
2,2,2-trifluoro-N'-phenylethanimidamide
Ethanimidamide, 2,2,2-trifluoro-N-phenyl-
ETHANIMIDAMIDE,2,2,2-TRIFLUORO-N-PHENYL-
More...

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

AIDS125416 [DBID]
AIDS-125416 [DBID]
IFLab1_003467 [DBID]
NCIOpen2_000543 [DBID]
NSC 71787 [DBID]
NSC71787 [DBID]
ZINC04174823 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 194.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.1±3.0 kJ/mol
    Flash Point: 71.3±30.1 °C
    Index of Refraction: 1.478
    Molar Refractivity: 42.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.05
    ACD/KOC (pH 5.5): 275.50
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.18
    ACD/KOC (pH 7.4): 277.48
    Polar Surface Area: 38 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 31.2±7.0 dyne/cm
    Molar Volume: 148.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3100
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9282.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2656
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2456
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  23.2 Pa (0.174 mm Hg)
  Log Koa (Koawin est  ): 6.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1389 E-12 cm3/molecule-sec
      Half-Life =     5.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4887
      Log Koc:  3.689 

 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 = 1.299 (BCF = 19.92)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      614.4  hours   (25.6 days)
    Half-Life from Model Lake :       6818  hours   (284.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             120          1000       
   Water     21.1            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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