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ChemSpider 2D Image | N'-[(4-Chlorophenyl)sulfonyl]-2-methylpropanehydrazide | C10H13ClN2O3S

N'-[(4-Chlorophenyl)sulfonyl]-2-methylpropanehydrazide

  • Molecular FormulaC10H13ClN2O3S
  • Average mass276.740 Da
  • Monoisotopic mass276.033539 Da
  • ChemSpider ID1014935

More details:






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

N'-[(4-Chlorophenyl)sulfonyl]-2-methylpropanehydrazide [ACD/IUPAC Name]
N'-[(4-Chlorophényl)sulfonyl]-2-méthylpropanehydrazide [French] [ACD/IUPAC Name]
N'-[(4-Chlorphenyl)sulfonyl]-2-methylpropanhydrazid [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 2-[(4-chlorophenyl)sulfonyl]hydrazide [ACD/Index Name]
461032-34-8 [RN]
4-chloro-N'-isobutyrylbenzenesulfonohydrazide
N'-(4-CHLOROPHENYL)SULFONYL-2-METHYLPROPANEHYDRAZIDE
N`-(4-CHLOROBENZENESULFONYL)-2-METHYLPROPANEHYDRAZIDE

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

AG-690/15436786 [DBID]
ZINC00971959 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.551
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.79
ACD/KOC (pH 5.5): 177.79
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 112.52
Polar Surface Area: 84 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 207.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  871.3
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4949
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2729
 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):  8.84E-005 Pa (6.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3091 E-12 cm3/molecule-sec
      Half-Life =     1.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1185
      Log Koc:  3.074 

 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 = 0.457 (BCF = 2.864)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+008  hours   (5.433E+006 days)
    Half-Life from Model Lake : 1.422E+009  hours   (5.927E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000229        30.9         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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