ChemSpider 2D Image | (3beta,11alpha,12alpha,13beta)-9,11:12,13-Diepoxyabietan-3-ol | C20H32O3

(3β,11α,12α,13β)-9,11:12,13-Diepoxyabietan-3-ol

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID553099

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,11α,12α,13β)-9,11:12,13-Diepoxyabietan-3-ol [ACD/IUPAC Name]
(3β,11α,12α,13β)-9,11:12,13-Diepoxyabietan-3-ol [German] [ACD/IUPAC Name]
(3β,11α,12α,13β)-9,11:12,13-Diépoxyabiétan-3-ol [French] [ACD/IUPAC Name]
2H-Phenanthro[4,4a-b:2,3-b']bisoxiren-3-ol, dodecahydro-4,4,9b-trimethyl-7a-(1-methylethyl)-, (3S,4aS,6aS,7aS,8aS,8bR,9aR,9bS)- [ACD/Index Name]
4H-1-benzopyran-4-one, 3-[[O--6-deoxyhexopyranosyl-(1->6)-O-[hexopyranosyl-(1->2)]hexopyranosyl]oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-
Vitetrifolin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±6.0 kJ/mol
Flash Point: 203.9±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.12
ACD/KOC (pH 5.5): 1392.56
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.12
ACD/KOC (pH 7.4): 1392.56
Polar Surface Area: 45 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 278.5±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  39.91
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-010  atm-m3/mole
   Group Method:   7.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -8.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6767
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7851  (months      )
   Biowin4 (Primary Survey Model) :   2.8816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8491
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6325 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184
      Log Koc:  2.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.590E+000  L/mol-sec
  Ka Half-Life at pH 7:      50.454  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.895 (BCF = 78.45)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.367E+006  hours   (1.82E+005 days)
    Half-Life from Model Lake : 4.764E+007  hours   (1.985E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00193         5.88         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.591           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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