ChemSpider 2D Image | Stiripentol | C14H18O3

Stiripentol

  • Molecular FormulaC14H18O3
  • Average mass234.291 Da
  • Monoisotopic mass234.125595 Da
  • ChemSpider ID4470940
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol [German] [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-yl)-4,4-diméthyl-1-pentén-3-ol [French] [ACD/IUPAC Name]
1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-, (1E)- [ACD/Index Name]
256-480-9 [EINECS]
49763-96-4 [RN]
5-19-02-00640 [Beilstein]
Estiripentol [Spanish] [INN]
Stiripentol [Wiki]
Stiripentol [USAN:INN] [INN] [USAN]
More...

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

905E3Z0Z70 [DBID]
BCX 2600 [DBID]
BCX-2600 [DBID]
BRN 1313047 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 174.8±19.3 °C
Index of Refraction: 1.579
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.43
ACD/KOC (pH 5.5): 797.30
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.43
ACD/KOC (pH 7.4): 797.30
Polar Surface Area: 39 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 205.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  1015
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5087.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.988E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0839
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7721
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 7.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  7.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.000602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.9268 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.422 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.815000 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.802 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5638  hours   (234.9 days)
    Half-Life from Model Lake : 6.163E+004  hours   (2568 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0354          0.651        1000       
   Water     25.8            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 891 hr




                    

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