ChemSpider 2D Image | 3-Cyclopropyl-1-(2,6-dichlorobenzyl)-1H-pyrazole | C13H12Cl2N2


  • Molecular FormulaC13H12Cl2N2
  • Average mass267.154 Da
  • Monoisotopic mass266.037750 Da
  • ChemSpider ID3058425

More details:

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

1H-Pyrazole, 3-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]- [ACD/Index Name]
3-Cyclopropyl-1-(2,6-dichlorbenzyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3-Cyclopropyl-1-(2,6-dichlorobenzyl)-1H-pyrazole [ACD/IUPAC Name]
3-Cyclopropyl-1-(2,6-dichlorobenzyl)-1H-pyrazole [French] [ACD/IUPAC Name]
956780-00-0 [RN]
MFCD03305941 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 410.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 202.1±27.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 71.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 855.66
    ACD/KOC (pH 5.5): 4370.01
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 856.08
    ACD/KOC (pH 7.4): 4372.12
    Polar Surface Area: 18 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 190.5±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) =  4.95
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  352.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  131.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.88E-006  (Modified Grain method)
        Subcooled liquid VP: 0.000115 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):  1.132
           log Kow used: 4.95 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.5382 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.068E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.95  (KowWin est)
      Log Kaw used:  -3.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.863
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3102
       Biowin2 (Non-Linear Model)     :   0.0142
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1207  (months      )
       Biowin4 (Primary Survey Model) :   3.0631  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0552
       Biowin6 (MITI Non-Linear Model):   0.0120
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7743
     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):  0.0153 Pa (0.000115 mm Hg)
      Log Koa (Koawin est  ): 8.863
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000196 
           Octanol/air (Koa) model:  0.000179 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00702 
           Mackay model           :  0.0154 
           Octanol/air (Koa) model:  0.0141 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.6335 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.465 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.092E+004
          Log Koc:  4.038 
     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 = 3.109 (BCF = 1284)
           log Kow used: 4.95 (estimated)
     Volatilization from Water:
        Henry LC:  2.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      321.7  hours   (13.41 days)
        Half-Life from Model Lake :       3647  hours   (151.9 days)
     Removal In Wastewater Treatment:
        Total removal:              76.07  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    75.37  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0644          2.93         1000       
       Water     9.22            1.44e+003    1000       
       Soil      65.5            2.88e+003    1000       
       Sediment  25.2            1.3e+004     0          
         Persistence Time: 2.12e+003 hr

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