ChemSpider 2D Image | Phenyl-[5-(trifluormethyl)pyridin-2-yl]carbamat | C13H9F3N2O2

Phenyl-[5-(trifluormethyl)pyridin-2-yl]carbamat

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID9600918

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

(5-Trifluoromethyl-pyridin-2-yl)-carbamic acid phenyl ester
[5-(Trifluorométhyl)-2-pyridinyl]carbamate de phényle [French] [ACD/IUPAC Name]
95651-19-7 [RN]
Carbamic acid, N-[5-(trifluoromethyl)-2-pyridinyl]-, phenyl ester [ACD/Index Name]
Phenyl [5-(trifluoromethyl)-2-pyridinyl]carbamate [ACD/IUPAC Name]
Phenyl [5-(trifluoromethyl)pyridin-2-yl]carbamate
Phenyl-[5-(trifluormethyl)-2-pyridinyl]carbamat [German] [ACD/IUPAC Name]
Phenyl-[5-(trifluormethyl)pyridin-2-yl]carbamat
(5-Trifluoromethylpyridin-2-yl)carbamic acid phenyl ester
(5-Trifluoromethylpyridin-2-yl)-carbamic acid phenyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 341.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.3±27.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 65.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.62
    ACD/KOC (pH 5.5): 1313.94
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.59
    ACD/KOC (pH 7.4): 1313.66
    Polar Surface Area: 51 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 201.1±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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  338.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  112.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000243 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):  20.01
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  97.038 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.18E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.143E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -8.426  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.806
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1458
       Biowin2 (Non-Linear Model)     :   0.0041
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8237  (months      )
       Biowin4 (Primary Survey Model) :   3.3459  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0866
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9319
     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):  0.0324 Pa (0.000243 mm Hg)
      Log Koa (Koawin est  ): 11.806
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.26E-005 
           Octanol/air (Koa) model:  0.157 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00333 
           Mackay model           :  0.00735 
           Octanol/air (Koa) model:  0.926 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.6380 E-12 cm3/molecule-sec
          Half-Life =     2.940 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    35.281 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  738.2
          Log Koc:  2.868 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.484E+002  L/mol-sec
      Kb Half-Life at pH 8:      46.499  minutes
      Kb Half-Life at pH 7:       7.750  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.906 (BCF = 80.61)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.071E+007  hours   (4.464E+005 days)
        Half-Life from Model Lake : 1.169E+008  hours   (4.87E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       0.000448        70.6         1000       
       Water     9.45            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.601           1.3e+004     0          
         Persistence Time: 2.8e+003 hr
    
    
    
    
                        

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