ChemSpider 2D Image | Carbutamide | C11H17N3O3S

Carbutamide

  • Molecular FormulaC11H17N3O3S
  • Average mass271.336 Da
  • Monoisotopic mass271.099060 Da
  • ChemSpider ID9189

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Featured data source



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

206-424-4 [EINECS]
339-43-5 [RN]
4-Amino-N-(butylcarbamoyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(butylcarbamoyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(butylcarbamoyl)benzolsulfonamid [German] [ACD/IUPAC Name]
615
Acide N-[(4-aminophényl)sulfonyl]-N'-butylcarbamimidique [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-((butylamino)carbonyl)-
Benzenesulfonamide, 4-amino-N-[(butylamino)carbonyl]- [ACD/Index Name]
Benzenesulfonamide, 4-amino-N-[(Z)-(butylimino)hydroxymethyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
A1211/0055802 [DBID]
AIDS097015 [DBID]
AIDS-097015 [DBID]
BRN 2218915 [DBID]
BZ 55 [DBID]
BZ-55 [DBID]
Ca 1022 [DBID]
D02425 [DBID]
HSDB 5488 [DBID]
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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: 1.565
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 30.23
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 110 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 214.3±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) =  0.94
    Log Kow (Exper. database match) =  1.01
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    MP  (exp database):  144.5 deg C
    Subcooled liquid VP: 2.02E-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):  2464
       log Kow used: 1.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  535 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1177.4 mg/L
    Wat Sol (Exper. database match) =  535.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (exp database)
  Log Kaw used:  -11.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4930
   Biowin2 (Non-Linear Model)     :   0.2875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0712
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1428
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4537 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.3
      Log Koc:  2.395 

 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 = 0.078 (BCF = 1.196)
       log Kow used: 1.01 (expkow database)

 Volatilization from Water:
    Henry LC:  8.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+010  hours   (4.955E+008 days)
    Half-Life from Model Lake : 1.297E+011  hours   (5.405E+009 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       4.46e-006       7.91         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr




                    

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