ChemSpider 2D Image | iso-Pimarinol | C20H32O

iso-Pimarinol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID10254513
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(13α)-Pimara-7,15-dien-18-ol [ACD/IUPAC Name]
(13α)-Pimara-7,15-dien-18-ol [German] [ACD/IUPAC Name]
(13α)-Pimara-7,15-dién-18-ol [French] [ACD/IUPAC Name]
1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)- [ACD/Index Name]
isopimara-7,15-dienol
iso-Pimarinol
(13S)-pimara-7,15-dien-18-ol
[(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol
18-Hydroxy-isopimaradien
2132408
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 382.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 130.2±15.6 °C
Index of Refraction: 1.530
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29802.60
ACD/KOC (pH 5.5): 55495.21
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29802.60
ACD/KOC (pH 7.4): 55495.21
Polar Surface Area: 20 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 289.5±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.2271
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2171
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0853  (months      )
   Biowin4 (Primary Survey Model) :   3.1007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4563
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3019
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 9.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7707 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.244E+004
      Log Koc:  4.351 

 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 = 4.087 (BCF = 1.223e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       27.3  hours   (1.137 days)
    Half-Life from Model Lake :      440.2  hours   (18.34 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00605         0.478        1000       
   Water     2.4             1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 3.93e+003 hr




                    

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