ChemSpider 2D Image | 4-Chloro-N-ethyl-N-(propylcarbamoyl)benzenesulfonamide | C12H17ClN2O3S

4-Chloro-N-ethyl-N-(propylcarbamoyl)benzenesulfonamide

  • Molecular FormulaC12H17ClN2O3S
  • Average mass304.793 Da
  • Monoisotopic mass304.064850 Da
  • ChemSpider ID321848

More details:






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

4-Chlor-N-ethyl-N-(propylcarbamoyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-ethyl-N-(propylcarbamoyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-éthyl-N-(propylcarbamoyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-ethyl-N-[(propylamino)carbonyl]- [ACD/Index Name]
1-(4-CHLOROBENZENESULFONYL)-1-ETHYL-3-PROPYLUREA
1-(4-chlorophenyl)sulfonyl-1-ethyl-3-propyl-urea
117048-15-4 [RN]
1-Chloro-4-((ethyl((propylamino)carbonyl)amino)sulfonyl)benzene
Benzenesulfonamide, 4-chloro-N-ethyl-N-((propylamino)carbonyl)-
chlorpropamide analogue
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132548 [DBID]
AIDS-132548 [DBID]
NSC626722 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.94
ACD/KOC (pH 5.5): 801.00
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.94
ACD/KOC (pH 7.4): 800.97
Polar Surface Area: 75 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 238.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-009  (Modified Grain method)
    Subcooled liquid VP: 4.34E-007 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):  55.35
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.825E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -7.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4200
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0065
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0291
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  0.00826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3162 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1998
      Log Koc:  3.301 

 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 = 1.390 (BCF = 24.55)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+006  hours   (1.142E+005 days)
    Half-Life from Model Lake : 2.989E+007  hours   (1.246E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.0104          20.8         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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