ChemSpider 2D Image | 3,3-Dichloro-N-(2-chlorophenyl)-2-propene-1-sulfonamide | C9H8Cl3NO2S

3,3-Dichloro-N-(2-chlorophenyl)-2-propene-1-sulfonamide

  • Molecular FormulaC9H8Cl3NO2S
  • Average mass300.589 Da
  • Monoisotopic mass298.934143 Da
  • ChemSpider ID498300

More details:

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

2-Propene-1-sulfonamide, 3,3-dichloro-N-(2-chlorophenyl)- [ACD/Index Name]
3,3-Dichlor-N-(2-chlorphenyl)-2-propen-1-sulfonamid [German] [ACD/IUPAC Name]
3,3-Dichloro-N-(2-chlorophenyl)-2-propene-1-sulfonamide [ACD/IUPAC Name]
3,3-Dichloro-N-(2-chlorophényl)-2-propène-1-sulfonamide [French] [ACD/IUPAC Name]
Propene-3-sulfamide, 1, 1-dichloro-N-(2-chlorophenyl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 399.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.4±30.7 °C
Index of Refraction: 1.622
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 302.52
ACD/KOC (pH 5.5): 1952.51
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 21.94
ACD/KOC (pH 7.4): 141.61
Polar Surface Area: 55 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 191.1±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.66E-005 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):  11.82
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.425E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1992
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9819  (months      )
   Biowin4 (Primary Survey Model) :   3.0475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0248
 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):  0.00355 Pa (2.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000846 
       Octanol/air (Koa) model:  3.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0296 
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5724 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.445 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  765.8
      Log Koc:  2.884 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1731  hours   (72.13 days)
    Half-Life from Model Lake : 1.903E+004  hours   (792.9 days)

 Removal In Wastewater Treatment:
    Total removal:              13.76  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.251           10.8         1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.29            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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