ChemSpider 2D Image | 2-[(2,6-Dichlorobenzyl)sulfonyl]-N-phenylacetamide | C15H13Cl2NO3S

2-[(2,6-Dichlorobenzyl)sulfonyl]-N-phenylacetamide

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID6042573

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

2-[(2,6-Dichlorbenzyl)sulfonyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(2,6-Dichlorobenzyl)sulfonyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(2,6-Dichlorobenzyl)sulfonyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(2,6-dichlorophenyl)methyl]sulfonyl]-N-phenyl- [ACD/Index Name]
2-[(2,6-dichlorophenyl)methanesulfonyl]-N-phenylacetamide
2-[(2,6-dichlorophenyl)methylsulfonyl]-N-phenylacetamide
2-{[(2,6-dichlorophenyl)methyl]sulfonyl}-N-phenylacetamide
877286-66-3 [RN]
AC1ORSYU
AGN-PC-0M3938
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05555457 [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: 629.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.37
    ACD/KOC (pH 5.5): 1210.65
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.37
    ACD/KOC (pH 7.4): 1210.63
    Polar Surface Area: 72 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 244.7±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) =  4.41

 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):  0.08441
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.433
      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)    :  -0.1552
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0629
 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  ): 16.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  6.65E+003 
   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 =  26.3412 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.873 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    :  3594
      Log Koc:  3.556 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.777E+010  hours   (1.99E+009 days)
    Half-Life from Model Lake : 5.211E+011  hours   (2.171E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.72e-005       9.75         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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