ChemSpider 2D Image | 5-Chloro-N-[4-(dibutylsulfamoyl)phenyl]-2-methoxybenzamide | C22H29ClN2O4S

5-Chloro-N-[4-(dibutylsulfamoyl)phenyl]-2-methoxybenzamide

  • Molecular FormulaC22H29ClN2O4S
  • Average mass452.995 Da
  • Monoisotopic mass452.153656 Da
  • ChemSpider ID3319572

More details:

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

5-Chlor-N-[4-(dibutylsulfamoyl)phenyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[4-(dibutylsulfamoyl)phenyl]-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-[4-(dibutylsulfamoyl)phényl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[4-[(dibutylamino)sulfonyl]phenyl]-2-methoxy- [ACD/Index Name]
5-Chloro-N-(4-dibutylsulfamoyl-phenyl)-2-methoxy-benzamide
5-chloro-N-{4-[(dibutylamino)sulfonyl]phenyl}-2-methoxybenzamide
N-{4-[(dibutylamino)sulfonyl]phenyl}(5-chloro-2-methoxyphenyl)carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4726.97
ACD/KOC (pH 5.5): 14854.56
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4726.93
ACD/KOC (pH 7.4): 14854.43
Polar Surface Area: 84 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 368.8±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 4.8E-011 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):  0.008364
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9084
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0478
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3423
 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):  6.4E-009 Pa (4.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  469 
       Octanol/air (Koa) model:  7.29E+004 
   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 =  36.0340 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.562 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    :  2.971E+004
      Log Koc:  4.473 

 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 = 4.017 (BCF = 1.041e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+010  hours   (4.678E+008 days)
    Half-Life from Model Lake : 1.225E+011  hours   (5.103E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0124          7.12         1000       
   Water     2.96            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  51.6            8.1e+003     0          
     Persistence Time: 3.39e+003 hr

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