ChemSpider 2D Image | 1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinecarbohydrazide | C11H14ClN3O3S

1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinecarbohydrazide

  • Molecular FormulaC11H14ClN3O3S
  • Average mass303.765 Da
  • Monoisotopic mass303.044434 Da
  • ChemSpider ID2356036

More details:

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

1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinecarbohydrazide [ACD/IUPAC Name]
1-[(4-Chlorophényl)sulfonyl]-2-pyrrolidinecarbohydrazide [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)sulfonyl]-2-pyrrolidincarbohydrazid [German] [ACD/IUPAC Name]
1-(4-CHLOROBENZENESULFONYL)PYRROLIDINE-2-CARBOHYDRAZIDE
1-(4-Chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydrazide
1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbohydrazide
GNF-PF-1915
MFCD00657007

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

BAS 00341266 [DBID]
TimTec1_005222 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 72.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.37
    ACD/KOC (pH 5.5): 43.66
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 43.80
    Polar Surface Area: 101 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 206.2±3.0 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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-010  (Modified Grain method)
    Subcooled liquid VP: 4.89E-008 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):  442.3
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.070E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4205
   Biowin2 (Non-Linear Model)     :   0.0349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2685
 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):  6.52E-006 Pa (4.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0548 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2691
      Log Koc:  3.430 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.895E+010  hours   (2.873E+009 days)
    Half-Life from Model Lake : 7.522E+011  hours   (3.134E+010 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       5.31e-006       9.49         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


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