ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate | C15H20Cl2N2O2

2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC15H20Cl2N2O2
  • Average mass331.237 Da
  • Monoisotopic mass330.090179 Da
  • ChemSpider ID574888

More details:

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

2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de 2-(3,5-diméthyl-1H-pyrazol-1-yl)éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl ester [ACD/Index Name]
2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid 2-(3,5-dimethylpyrazol-1-yl)ethyl ester
3-(2,2-Dichloro-vinyl)-2,2-dimethyl-cyclopropanecarboxylic acid 2-(3,5-dimethyl-pyrazol-1-yl)-ethyl ester
908229-65-2 [RN]

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

MLS000078460 [DBID]
SMR000041792 [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: 414.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.4±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2518.92
    ACD/KOC (pH 5.5): 9459.33
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2525.47
    ACD/KOC (pH 7.4): 9483.92
    Polar Surface Area: 44 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 256.9±7.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.4132
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2196 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -4.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4667
   Biowin2 (Non-Linear Model)     :   0.1312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8992  (months      )
   Biowin4 (Primary Survey Model) :   3.1071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2964
 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):  0.00515 Pa (3.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000583 
       Octanol/air (Koa) model:  0.00223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5027 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3336
      Log Koc:  3.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.517 (BCF = 32.86)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3781  hours   (157.5 days)
    Half-Life from Model Lake : 4.139E+004  hours   (1725 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0259          1.24         1000       
   Water     8.77            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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