ChemSpider 2D Image | 1-[1-(2-Chlorophenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole | C13H14ClN3O2

1-[1-(2-Chlorophenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC13H14ClN3O2
  • Average mass279.722 Da
  • Monoisotopic mass279.077454 Da
  • ChemSpider ID3571736

More details:

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

1-[1-(2-Chlorophenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
1-[1-(2-Chlorophényl)-2-nitroéthyl]-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1-[1-(2-Chlorphenyl)-2-nitroethyl]-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
1H-Pyrazole, 1-[1-(2-chlorophenyl)-2-nitroethyl]-3,5-dimethyl- [ACD/Index Name]
1-(1-(2-chlorophenyl)-2-nitroethyl)-3,5-dimethyl-1H-pyrazole
1-[1-(2-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
1-{1-(2-chlorophenyl)-2-nitroethyl}-3,5-dimethyl-1H-pyrazole
112632-96-9 [RN]
956574-62-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 430.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 213.9±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 74.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 270.35
    ACD/KOC (pH 5.5): 1892.65
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 64.38
    ACD/KOC (pH 7.4): 450.72
    Polar Surface Area: 64 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 213.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  5.509
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.1389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2247  (months      )
   Biowin4 (Primary Survey Model) :   3.1418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7278
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6736 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6380
      Log Koc:  3.805 

 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 = 2.073 (BCF = 118.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+005  hours   (9358 days)
    Half-Life from Model Lake :  2.45E+006  hours   (1.021E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0137          1.28         1000       
   Water     11              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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