ChemSpider 2D Image | (13beta)-13-Methylpodocarp-7-en-13-ol | C18H30O

(13β)-13-Methylpodocarp-7-en-13-ol

  • Molecular FormulaC18H30O
  • Average mass262.430 Da
  • Monoisotopic mass262.229675 Da
  • ChemSpider ID139939

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(13β)-13-Methylpodocarp-7-en-13-ol [ACD/IUPAC Name]
(13β)-13-Methylpodocarp-7-en-13-ol [German] [ACD/IUPAC Name]
(13β)-13-Méthylpodocarp-7-én-13-ol [French] [ACD/IUPAC Name]
2-Phenanthrenol, 1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2,4b,8,8-tetramethyl-, (2R,4aS,4bS,8aS)- [ACD/Index Name]
87553-46-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.4±6.0 kJ/mol
Flash Point: 150.1±11.5 °C
Index of Refraction: 1.527
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14026.08
ACD/KOC (pH 5.5): 32356.75
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14026.08
ACD/KOC (pH 7.4): 32356.75
Polar Surface Area: 20 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 261.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  1.687
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -2.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0708
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9829  (months      )
   Biowin4 (Primary Survey Model) :   3.0088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3196
 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):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 8.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  4.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.00379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3195 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 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): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5687
      Log Koc:  3.755 

 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 = 3.436 (BCF = 2730)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       33.7  hours   (1.404 days)
    Half-Life from Model Lake :      503.4  hours   (20.98 days)

 Removal In Wastewater Treatment:
    Total removal:              86.44  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.58  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0104          0.503        1000       
   Water     5.96            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  39.6            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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