ChemSpider 2D Image | (S)-ethosuximide | C7H11NO2

(S)-ethosuximide

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID8805953

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Ethyl-3-methyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
(3S)-3-Ethyl-3-methyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
(3S)-3-Éthyl-3-méthyl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
(S)-ethosuximide
2,5-Pyrrolidinedione, 3-ethyl-3-methyl-, (3S)- [ACD/Index Name]
39122-19-5 [RN]
ethosuximidum [INN_la]
(+)-ethosuximide
(3R)-3-ethyl-3-methylpyrrolidine-2,5-dione
(3R)-3-ethyl-3-methyl-pyrrolidine-2,5-dione
More...

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

5J439S1669 [DBID]
Lopac-E-7138 [DBID]
NCGC00015418-01 [DBID]
NCGC00016320-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 123.8±18.9 °C
Index of Refraction: 1.451
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 36.08
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 35.90
Polar Surface Area: 46 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 133.7±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) =  0.51
    Log Kow (Exper. database match) =  0.38
       Exper. Ref:  Atkinson,HC & Berg,EJ (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-006  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    Subcooled liquid VP: 1.37E-005 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):  3.922e+004
       log Kow used: 0.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (exp database)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4964
   Biowin2 (Non-Linear Model)     :   0.3276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4297
   Biowin6 (MITI Non-Linear Model):   0.3903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2487
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 5.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  2.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5887 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.39
      Log Koc:  1.438 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (expkow database)

 Volatilization from Water:
    Henry LC:  5.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+004  hours   (488.8 days)
    Half-Life from Model Lake : 1.281E+005  hours   (5337 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.552           22.2         1000       
   Water     47.9            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 785 hr

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