ChemSpider 2D Image | 5-Amino-1-(methylsulfonyl)-1H-pyrazol-3-yl 3-chlorobenzoate | C11H10ClN3O4S

5-Amino-1-(methylsulfonyl)-1H-pyrazol-3-yl 3-chlorobenzoate

  • Molecular FormulaC11H10ClN3O4S
  • Average mass315.733 Da
  • Monoisotopic mass315.008057 Da
  • ChemSpider ID3504862

More details:

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

3-Chlorobenzoate de 5-amino-1-(méthylsulfonyl)-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
5-Amino-1-(methylsulfonyl)-1H-pyrazol-3-yl 3-chlorobenzoate [ACD/IUPAC Name]
5-Amino-1-(methylsulfonyl)-1H-pyrazol-3-yl-3-chlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 5-amino-1-(methylsulfonyl)-1H-pyrazol-3-yl ester [ACD/Index Name]
(5-amino-1-methylsulfonylpyrazol-3-yl) 3-chlorobenzoate
1024077-37-9 [RN]
5-amino-1-methanesulfonyl-1H-pyrazol-3-yl 3-chlorobenzoate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 572.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.3±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.16
    ACD/KOC (pH 5.5): 112.60
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.16
    ACD/KOC (pH 7.4): 112.60
    Polar Surface Area: 113 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 197.5±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-007 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):  8030
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6253e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3552
   Biowin2 (Non-Linear Model)     :   0.2112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2289
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  2.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.95
      Log Koc:  1.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.442E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.285  days   
  Kb Half-Life at pH 7:      32.854  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+011  hours   (1.322E+010 days)
    Half-Life from Model Lake :  3.46E+012  hours   (1.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.29e-007       1.28         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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