ChemSpider 2D Image | 2,2-Dichloro-1-methyl-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}cyclopropanecarboxamide | C17H23Cl2NO

2,2-Dichloro-1-methyl-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}cyclopropanecarboxamide

  • Molecular FormulaC17H23Cl2NO
  • Average mass328.277 Da
  • Monoisotopic mass327.115662 Da
  • ChemSpider ID13046035

More details:

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

2,2-Dichlor-1-methyl-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}cyclopropancarboxamid [German] [ACD/IUPAC Name]
2,2-Dichloro-1-methyl-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}cyclopropanecarboxamide [ACD/IUPAC Name]
2,2-Dichloro-1-méthyl-N-{1-[4-(2-méthyl-2-propanyl)phényl]éthyl}cyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, 2,2-dichloro-N-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]-1-methyl- [ACD/Index Name]
(2,2-dichloro-1-methylcyclopropyl)-N-{[4-(tert-butyl)phenyl]ethyl}carboxamide
2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid [1-(4-tert-butyl-phenyl)-ethyl]-amide
669734-53-6 [RN]
MFCD04226768
N-[1-(4-tert-butylphenyl)ethyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
N-[1-(4-tert-butylphenyl)ethyl]-2,2-dichloro-1-methylcyclopropanecarboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.7±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 89.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2123.86
    ACD/KOC (pH 5.5): 8378.25
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2123.86
    ACD/KOC (pH 7.4): 8378.25
    Polar Surface Area: 29 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 41.3±5.0 dyne/cm
    Molar Volume: 280.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.4579
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.905E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -7.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0268
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6303
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2213 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.302E+004
      Log Koc:  4.724 

 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 = 3.142 (BCF = 1388)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+006  hours   (5.08E+004 days)
    Half-Life from Model Lake :  1.33E+007  hours   (5.542E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00159         12.7         1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  14              3.89e+004    0          
     Persistence Time: 9.33e+003 hr

    Click to predict properties on the Chemicalize site


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