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Search term: MF = 'C_{9}H_{9}F_{3}N_{2}O_{2}'
ChemSpider 2D Image | 2,2,2-Trifluoroethyl (2-pyridinylmethyl)carbamate | C9H9F3N2O2

2,2,2-Trifluoroethyl (2-pyridinylmethyl)carbamate

  • Molecular FormulaC9H9F3N2O2
  • Average mass234.175 Da
  • Monoisotopic mass234.061615 Da
  • ChemSpider ID7396415

More details:

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

(2-Pyridinylméthyl)carbamate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
2,2,2-Trifluorethyl-(2-pyridinylmethyl)carbamat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl (2-pyridinylmethyl)carbamate [ACD/IUPAC Name]
877825-74-6 [RN]
Carbamic acid, (2-pyridinylmethyl)-, 2,2,2-trifluoroethyl ester
Carbamic acid, N-(2-pyridinylmethyl)-, 2,2,2-trifluoroethyl ester [ACD/Index Name]
2,2,2-Trifluoroethyl N-(pyridin-2-ylmethyl)carbamate
2,2,2-trifluoroethyl N-[(pyridin-2-yl)methyl]carbamate
2,2,2-trifluoroethyl pyridin-2-ylmethylcarbamate
MFCD07847855 [MDL number]

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

ZINC07978549 [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: 298.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 134.2±27.3 °C
Index of Refraction: 1.465
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 116.97
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.58
ACD/KOC (pH 7.4): 133.98
Polar Surface Area: 51 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 177.2±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00576  (Modified Grain method)
    Subcooled liquid VP: 0.0136 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):  3.808e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0406
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9078  (months      )
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0172
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1141
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 9.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2427 E-12 cm3/molecule-sec
      Half-Life =     1.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2802
      Log Koc:  3.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.768E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.089  hours  
  Kb Half-Life at pH 7:      10.887  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.364 (BCF = 2.312)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+006  hours   (3.889E+005 days)
    Half-Life from Model Lake : 1.018E+008  hours   (4.242E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000918        31.2         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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