ChemSpider 2D Image | Camellenodiol | C29H46O3

Camellenodiol

  • Molecular FormulaC29H46O3
  • Average mass442.674 Da
  • Monoisotopic mass442.344696 Da
  • ChemSpider ID16737637

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-3,17-Dihydroxy-28-norolean-12-en-16-one
(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-5(1H)-picenon [German] [ACD/IUPAC Name]
(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-5(1H)-picenone [ACD/IUPAC Name]
(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptaméthyl-2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-5(1H)-picénone [French] [ACD/IUPAC Name]
5(1H)-Picenone, 2,3,4,4a,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-, (4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)- [ACD/Index Name]
81426-91-7 [RN]
Camellenodiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.8±6.0 kJ/mol
Flash Point: 298.0±26.6 °C
Index of Refraction: 1.560
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101273.33
ACD/KOC (pH 5.5): 133202.44
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101272.99
ACD/KOC (pH 7.4): 133202.00
Polar Surface Area: 58 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 398.8±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-013  (Modified Grain method)
    Subcooled liquid VP: 2.92E-011 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):  0.001143
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -3.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4012
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3956  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9813
 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):  3.89E-009 Pa (2.92E-011 mm Hg)
  Log Koa (Koawin est  ): 10.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  771 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1190 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.288E+004
      Log Koc:  4.110 

 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 = 4.516 (BCF = 3.283e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.3  hours   (6.721 days)
    Half-Life from Model Lake :       1936  hours   (80.67 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00542         1.29         1000       
   Water     0.799           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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