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ChemSpider 2D Image | N-Butyl-4-sulfamoylbenzamide | C11H16N2O3S

N-Butyl-4-sulfamoylbenzamide

  • Molecular FormulaC11H16N2O3S
  • Average mass256.321 Da
  • Monoisotopic mass256.088165 Da
  • ChemSpider ID8530508

More details:

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

Benzamide, 4-(aminosulfonyl)-N-butyl- [ACD/Index Name]
N-Butyl-4-sulfamoylbenzamid [German] [ACD/IUPAC Name]
N-Butyl-4-sulfamoylbenzamide [ACD/IUPAC Name]
N-Butyl-4-sulfamoylbenzamide [French] [ACD/IUPAC Name]
59777-63-8 [RN]
MFCD11204520
N-Butyl-4-sulfamoyl-benzamide
RZ0

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: 1.548
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.53
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 61.25
Polar Surface Area: 98 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 208.2±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) =  1.05
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  2767
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2562.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.800E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -10.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.0998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4328
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 11.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  0.0757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3193 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421.9
      Log Koc:  2.625 

 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 = 0.108 (BCF = 1.284)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+009  hours   (4.383E+007 days)
    Half-Life from Model Lake : 1.148E+010  hours   (4.782E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.63e-005       19.3         1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

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