ChemSpider 2D Image | Dipterocarpol | C30H50O2

Dipterocarpol

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID390290
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,3aR,3bR,5aR,9aR,9bR,11aR)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one
20-Hydroxydammar-24-en-3-on [German] [ACD/IUPAC Name]
20-Hydroxydammar-24-en-3-one [ACD/IUPAC Name]
20-Hydroxydammar-24-én-3-one [French] [ACD/IUPAC Name]
471-69-2 [RN]
Dammar-24-en-3-one, 20-hydroxy- [ACD/Index Name]
Dipterocarpol
hydroxydammarenone II

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

2339738 [DBID]
365653_ALDRICH [DBID]
C08622 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 527.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.3±6.0 kJ/mol
Flash Point: 222.6±15.2 °C
Index of Refraction: 1.511
Molar Refractivity: 134.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 577490.94
ACD/KOC (pH 5.5): 463111.09
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 577490.94
ACD/KOC (pH 7.4): 463111.09
Polar Surface Area: 37 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 447.0±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.8E-010 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):  0.0007159
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3760
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4196  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6874
 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):  9.07E-008 Pa (6.8E-010 mm Hg)
  Log Koa (Koawin est  ): 13.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.1 
       Octanol/air (Koa) model:  4.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2138 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.704E+005
      Log Koc:  5.672 

 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 = 3.372 (BCF = 2357)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8270  hours   (344.6 days)
    Half-Life from Model Lake :  9.04E+004  hours   (3766 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00211         0.481        1000       
   Water     0.756           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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