ChemSpider 2D Image | 5-[Bis(2-hydroxyethyl)sulfamoyl]-2,4-dichloro-N-phenylbenzamide | C17H18Cl2N2O5S

5-[Bis(2-hydroxyethyl)sulfamoyl]-2,4-dichloro-N-phenylbenzamide

  • Molecular FormulaC17H18Cl2N2O5S
  • Average mass433.306 Da
  • Monoisotopic mass432.031342 Da
  • ChemSpider ID1135858

More details:

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

5-[Bis(2-hydroxyethyl)sulfamoyl]-2,4-dichlor-N-phenylbenzamid [German] [ACD/IUPAC Name]
5-[Bis(2-hydroxyethyl)sulfamoyl]-2,4-dichloro-N-phenylbenzamide [ACD/IUPAC Name]
5-[Bis(2-hydroxyéthyl)sulfamoyl]-2,4-dichloro-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[[bis(2-hydroxyethyl)amino]sulfonyl]-2,4-dichloro-N-phenyl- [ACD/Index Name]
5-{[bis(2-hydroxyethyl)amino]sulfonyl}-2,4-dichloro-N-phenylbenzamide

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

ZINC01196249 [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: 1.647
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.63
ACD/KOC (pH 5.5): 303.81
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.63
ACD/KOC (pH 7.4): 303.79
Polar Surface Area: 115 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 285.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-018  (Modified Grain method)
    Subcooled liquid VP: 1.4E-015 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):  98.93
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.3895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1162  (months      )
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6167
 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):  1.87E-013 Pa (1.4E-015 mm Hg)
  Log Koa (Koawin est  ): 18.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+007 
       Octanol/air (Koa) model:  3.18E+005 
   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 =  42.2944 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 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    :  18.56
      Log Koc:  1.269 

 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 = -0.193 (BCF = 0.6409)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+015  hours   (8.506E+013 days)
    Half-Life from Model Lake : 2.227E+016  hours   (9.279E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00668         6.07         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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