ChemSpider 2D Image | acetohexamide | C15H20N2O4S

acetohexamide

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID1912

More details:



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

1134
213-530-4 [EINECS]
4-Acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide [ACD/IUPAC Name]
4-Acétyl-N-(cyclohexylcarbamoyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Acetyl-N-(cyclohexylcarbamoyl)benzolsulfonamid [German] [ACD/IUPAC Name]
968-81-0 [RN]
acetohexamida [Spanish] [INN]
acétohexamide [French] [INN]
Acetohexamidum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A178_SIGMA [DBID]
BRN 2225115 [DBID]
C06806 [DBID]
CCRIS 4 [DBID]
CHEBI:28052 [DBID]
D00219 [DBID]
EU-0100088 [DBID]
HSDB 3280 [DBID]
Lopac-A-178 [DBID]
NCGC00015014-01 [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: 1.582
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 16.31
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.50
Polar Surface Area: 101 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 247.9±5.0 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) =  2.44
    Log Kow (Exper. database match) =  2.44
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-010  (Modified Grain method)
    Subcooled liquid VP: 3.23E-008 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):  6.467
       log Kow used: 2.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3430 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.6 mg/L
    Wat Sol (Exper. database match) =  3430.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (exp database)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5999
   Biowin2 (Non-Linear Model)     :   0.1140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  4.31E-006 Pa (3.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  5.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5809 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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 = 0.339 (BCF = 2.182)
       log Kow used: 2.44 (expkow database)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+009  hours   (1.352E+008 days)
    Half-Life from Model Lake :  3.54E+010  hours   (1.475E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000107        11.9         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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