ChemSpider 2D Image | 2,3-Dichloro-4-(ethylsulfonyl)-N-phenylbenzamide | C15H13Cl2NO3S

2,3-Dichloro-4-(ethylsulfonyl)-N-phenylbenzamide

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID1230202

More details:

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

2,3-Dichlor-4-(ethylsulfonyl)-N-phenylbenzamid [German] [ACD/IUPAC Name]
2,3-Dichloro-4-(ethylsulfonyl)-N-phenylbenzamide [ACD/IUPAC Name]
2,3-Dichloro-4-(éthylsulfonyl)-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3-dichloro-4-(ethylsulfonyl)-N-phenyl- [ACD/Index Name]
2,3-dichloro-4-(ethanesulfonyl)-N-phenylbenzamide
2,3-dichloro-4-(ethylsulfonyl)-N-phenylbenzenecarboxamide
477867-82-6 [RN]
MFCD02083417 [MDL number]

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

Bionet1_004219 [DBID]
CDS1_001675 [DBID]
DivK1c_002715 [DBID]
MLS000327048 [DBID]
SMR000179620 [DBID]
ZINC01404596 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 490.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.4±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.32
    ACD/KOC (pH 5.5): 1724.21
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.30
    ACD/KOC (pH 7.4): 1724.04
    Polar Surface Area: 72 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 250.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-011  (Modified Grain method)
    Subcooled liquid VP: 7.91E-009 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):  13.73
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5504
   Biowin2 (Non-Linear Model)     :   0.1654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9621  (months      )
   Biowin4 (Primary Survey Model) :   3.2105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1073
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0397
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9471 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1455
      Log Koc:  3.163 

 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 = 1.648 (BCF = 44.5)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+009  hours   (2.241E+008 days)
    Half-Life from Model Lake : 5.868E+010  hours   (2.445E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000172        12.9         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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