ChemSpider 2D Image | methyl 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate | C12H10ClN3O4

methyl 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate

  • Molecular FormulaC12H10ClN3O4
  • Average mass295.678 Da
  • Monoisotopic mass295.035980 Da
  • ChemSpider ID5511851

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

1002535-22-9 [RN]
3-[(4-Chloro-3-nitro-1H-pyrazol-1-yl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl 3-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]benzoate [ACD/IUPAC Name]
methyl 3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
Methyl-3-[(4-chlor-3-nitro-1H-pyrazol-1-yl)methyl]benzoat [German] [ACD/IUPAC Name]
3-(4-Chloro-3-nitro-pyrazol-1-ylmethyl)-benzoic ac
3-(4-Chloro-3-nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
3-(4-CHLORO-3-NITRO-PYRAZOL-1-YLMETHYL)-BENZOICACID METHYL ESTER
AC1OGS3M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294274 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 483.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.0±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 72.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.97
    ACD/KOC (pH 5.5): 636.34
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.97
    ACD/KOC (pH 7.4): 636.34
    Polar Surface Area: 90 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 201.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  31.22
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2935
   Biowin2 (Non-Linear Model)     :   0.1632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0194
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1725
 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):  0.000983 Pa (7.37E-006 mm Hg)
  Log Koa (Koawin est  ): 10.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0993 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3883 E-12 cm3/molecule-sec
      Half-Life =     1.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592.9
      Log Koc:  2.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.715E-002  L/mol-sec
  Kb Half-Life at pH 8:     295.449  days   
  Kb Half-Life at pH 7:       8.089  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.311 (BCF = 20.44)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.39E+006  hours   (3.496E+005 days)
    Half-Life from Model Lake : 9.152E+007  hours   (3.813E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00111         47.6         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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