ChemSpider 2D Image | (2R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide | C12H9F3N2O2

(2R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide

  • Molecular FormulaC12H9F3N2O2
  • Average mass270.207 Da
  • Monoisotopic mass270.061615 Da
  • ChemSpider ID8237207

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-N-[4-Cyan-3-(trifluormethyl)phenyl]-2-methyl-2-oxirancarboxamid [German] [ACD/IUPAC Name]
(2R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide [ACD/IUPAC Name]
(2R)-N-[4-Cyano-3-(trifluorométhyl)phényl]-2-méthyl-2-oxiranecarboxamide [French] [ACD/IUPAC Name]
2-Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-, (2R)- [ACD/Index Name]
90357-51-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 436.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.7±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.47
ACD/KOC (pH 5.5): 312.53
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.47
ACD/KOC (pH 7.4): 312.52
Polar Surface Area: 65 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 190.0±5.0 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  20.22
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -9.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0843
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1605  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2726
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8091
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3066 E-12 cm3/molecule-sec
      Half-Life =     8.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.87
      Log Koc:  1.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.935E-005  L/mol-sec
  Ka Half-Life at pH 7:    2210.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.725 (BCF = 53.11)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+008  hours   (5.044E+006 days)
    Half-Life from Model Lake : 1.321E+009  hours   (5.503E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.68e-005       196          1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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