ChemSpider 2D Image | Hirsutenol E | C15H24O3

Hirsutenol E

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID9833621

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aS,2S,2aS,3aS,5R,6aS,6bR,6cS)-5-(Hydroxymethyl)-2,2a,5-trimethyldecahydro-1aH-cyclopenta[5,6]pentaleno[1,2-b]oxiren-2-ol [ACD/IUPAC Name]
(1aS,2S,2aS,3aS,5R,6aS,6bR,6cS)-5-(Hydroxymethyl)-2,2a,5-trimethyldecahydro-1aH-cyclopenta[5,6]pentaleno[1,2-b]oxiren-2-ol [German] [ACD/IUPAC Name]
(1aS,2S,2aS,3aS,5R,6aS,6bR,6cS)-5-(Hydroxyméthyl)-2,2a,5-triméthyldécahydro-1aH-cyclopenta[5,6]pentaléno[1,2-b]oxirén-2-ol [French] [ACD/IUPAC Name]
2H-Cyclopenta[5,6]pentaleno[1,2-b]oxirene-5-methanol, decahydro-2-hydroxy-2,2a,5-trimethyl-, (1aS,2S,2aS,3aS,5R,6aS,6bR,6cS)- [ACD/Index Name]
Hirsutenol E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 178.4±19.6 °C
Index of Refraction: 1.549
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.58
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 196.58
Polar Surface Area: 53 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 214.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 3.54E-006 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):  270
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-010  atm-m3/mole
   Group Method:   6.89E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.698E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1130
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1564  (months      )
   Biowin4 (Primary Survey Model) :   3.1430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4989
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6666
 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):  0.000472 Pa (3.54E-006 mm Hg)
  Log Koa (Koawin est  ): 9.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2385 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.262 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.957E-003  L/mol-sec
  Ka Half-Life at pH 7:      44.309  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+006  hours   (7.072E+004 days)
    Half-Life from Model Lake : 1.852E+007  hours   (7.715E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00433         19.4         1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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