ChemSpider 2D Image | N-(4-{[2-(3-Chlorobenzoyl)hydrazino]sulfonyl}phenyl)acetamide | C15H14ClN3O4S

N-(4-{[2-(3-Chlorobenzoyl)hydrazino]sulfonyl}phenyl)acetamide

  • Molecular FormulaC15H14ClN3O4S
  • Average mass367.807 Da
  • Monoisotopic mass367.039368 Da
  • ChemSpider ID1153081

More details:

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

Benzoic acid, 3-chloro-, 2-[[4-(acetylamino)phenyl]sulfonyl]hydrazide [ACD/Index Name]
N-(4-{[(3-chlorophenyl)formohydrazido]sulfonyl}phenyl)acetamide
N-(4-{[2-(3-Chlorbenzoyl)hydrazino]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[2-(3-Chlorobenzoyl)hydrazino]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[2-(3-Chlorobenzoyl)hydrazino]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-{4-[(3-chlorophenyl)formohydrazidosulfonyl]phenyl}acetamide
315248-74-9 [RN]
N-[4-({2-[(3-chlorophenyl)carbonyl]hydrazinyl}sulfonyl)phenyl]acetamide
N-[4-[[(3-chlorobenzoyl)amino]sulfamoyl]phenyl]acetamide

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

BIM-0017653.P001 [DBID]
CBMicro_017655 [DBID]
ZINC01229874 [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: 1.631
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.50
    ACD/KOC (pH 5.5): 211.77
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 7.85
    ACD/KOC (pH 7.4): 133.02
    Polar Surface Area: 113 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 253.3±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-011 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):  52.37
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2935.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6002
   Biowin2 (Non-Linear Model)     :   0.1768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1256  (months      )
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5561
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9771
 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):  2.85E-009 Pa (2.14E-011 mm Hg)
  Log Koa (Koawin est  ): 15.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8348 E-12 cm3/molecule-sec
      Half-Life =     1.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  852.5
      Log Koc:  2.931 

 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 = 1.072 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.387E+011  hours   (3.078E+010 days)
    Half-Life from Model Lake : 8.059E+012  hours   (3.358E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000735        29.1         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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