ChemSpider 2D Image | N-(2-Acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2,2,2-trichloroacetamide | C12H14Cl3NO2

N-(2-Acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2,2,2-trichloroacetamide

  • Molecular FormulaC12H14Cl3NO2
  • Average mass310.604 Da
  • Monoisotopic mass309.009003 Da
  • ChemSpider ID2988351

More details:

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

Acetamide, N-(2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2,2,2-trichloro- [ACD/Index Name]
N-(2-Acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2,2,2-trichloracetamid [German] [ACD/IUPAC Name]
N-(2-Acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2,2,2-trichloroacetamide [ACD/IUPAC Name]
N-(2-Acétyl-6,6-diméthylbicyclo[3.1.0]hex-2-én-3-yl)-2,2,2-trichloroacétamide [French] [ACD/IUPAC Name]
314062-00-5 [RN]
AC1MX37O
AGN-PC-0JY687
MolPort-002-509-830
N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-2,2,2-trichloroacetamide
N-(4-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-3-enyl)-2,2,2-trichloroacetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 403.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.6±28.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.83
    ACD/KOC (pH 5.5): 1983.80
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.42
    ACD/KOC (pH 7.4): 1980.96
    Polar Surface Area: 46 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 220.7±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 9.2E-006 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):  14.11
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.645E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1146
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4923  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1159
 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):  0.00123 Pa (9.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7556 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.7
      Log Koc:  2.551 

 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 = 1.894 (BCF = 78.39)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.745E+008  hours   (3.644E+007 days)
    Half-Life from Model Lake :  9.54E+009  hours   (3.975E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.43e-006       0.285        1000       
   Water     5.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.36e+003 hr

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