ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol | C14H18O3

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol

  • Molecular FormulaC14H18O3
  • Average mass234.291 Da
  • Monoisotopic mass234.125595 Da
  • ChemSpider ID21235181

More details:






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

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol [German] [ACD/IUPAC Name]
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- [ACD/Index Name]
256-480-9 [EINECS]
49763-96-4 [RN]
Stiripentol [Wiki]
UNII-R02XOT8V8I

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

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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  66.62
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6416
   Biowin6 (MITI Non-Linear Model):   0.6041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0327
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0693 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.6693 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.1
      Log Koc:  2.053 

 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 = 1.487 (BCF = 30.69)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+006  hours   (6.528E+004 days)
    Half-Life from Model Lake : 1.709E+007  hours   (7.122E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00428         1.73         1000       
   Water     11.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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