ChemSpider 2D Image | 3-[Allyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid | C16H13Cl2NO4S

3-[Allyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid

  • Molecular FormulaC16H13Cl2NO4S
  • Average mass386.250 Da
  • Monoisotopic mass384.994232 Da
  • ChemSpider ID4169716

More details:

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

3-[Allyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid [ACD/IUPAC Name]
3-[Allyl-(4-chloro-phenyl)-sulfamoyl]-4-chloro-benzoic acid
3-[Allyl(4-chlorphenyl)sulfamoyl]-4-chlorbenzoesäure [German] [ACD/IUPAC Name]
726157-10-4 [RN]
Acide 3-[allyl(4-chlorophényl)sulfamoyl]-4-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[[(4-chlorophenyl)-2-propen-1-ylamino]sulfonyl]- [ACD/Index Name]
3-(N-Allyl-N-(4-chlorophenyl)sulfamoyl)-4-chlorobenzoic acid
4-?chloro-?3-?[[(4-?chlorophenyl)?-?2-?propen-?1-?ylamino]?sulfonyl]?-Benzoic acid
4-chloro-3-[(4-chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
MFCD03964196 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.7±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 17.49
ACD/KOC (pH 5.5): 68.60
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 6.81
Polar Surface Area: 83 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 261.6±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-011  (Modified Grain method)
    Subcooled liquid VP: 9.65E-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):  0.1361
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3757
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0203  (months      )
   Biowin4 (Primary Survey Model) :   2.9675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0779
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 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):  1.29E-006 Pa (9.65E-009 mm Hg)
  Log Koa (Koawin est  ): 13.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2401 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1155
      Log Koc:  3.062 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+007  hours   (6.918E+005 days)
    Half-Life from Model Lake : 1.811E+008  hours   (7.547E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.0229          5.09         1000       
   Water     5.87            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  27.5            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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