ChemSpider 2D Image | (1E)-2-(2,2,2-Trifluoroethoxy)ethanimidamide | C4H7F3N2O

(1E)-2-(2,2,2-Trifluoroethoxy)ethanimidamide

  • Molecular FormulaC4H7F3N2O
  • Average mass156.106 Da
  • Monoisotopic mass156.051041 Da
  • ChemSpider ID8758391

More details:

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

(1E)-2-(2,2,2-Trifluorethoxy)ethanimidamid [German] [ACD/IUPAC Name]
(1E)-2-(2,2,2-Trifluoroethoxy)ethanimidamide [ACD/IUPAC Name]
(1E)-2-(2,2,2-Trifluoroéthoxy)éthanimidamide [French] [ACD/IUPAC Name]
Ethanimidamide, 2-(2,2,2-trifluoroethoxy)-, (1E)- [ACD/Index Name]
133915-28-3 [RN]
MFCD09929556

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

Density: 1.4±0.1 g/cm3
Boiling Point: 146.2±50.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 42.2±30.1 °C
Index of Refraction: 1.391
Molar Refractivity: 26.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 29.1±7.0 dyne/cm
Molar Volume: 110.9±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) =  -2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0753e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.190E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.38  (KowWin est)
  Log Kaw used:  -5.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1946
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6308
 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):  248 Pa (1.86 mm Hg)
  Log Koa (Koawin est  ): 3.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-008 
       Octanol/air (Koa) model:  6.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-007 
       Mackay model           :  9.68E-007 
       Octanol/air (Koa) model:  5.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2661 E-12 cm3/molecule-sec
      Half-Life =     8.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.31
      Log Koc:  1.583 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+004  hours   (826.1 days)
    Half-Life from Model Lake : 2.164E+005  hours   (9016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.49            203          1000       
   Water     47.3            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 906 hr

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