ChemSpider 2D Image | (3beta,5xi,14beta,15R)-14-[(1R)-1-Hydroxy-2-propen-1-yl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimaran-3-ol | C31H54O3

(3β,5ξ,14β,15R)-14-[(1R)-1-Hydroxy-2-propen-1-yl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimaran-3-ol

  • Molecular FormulaC31H54O3
  • Average mass474.759 Da
  • Monoisotopic mass474.407288 Da
  • ChemSpider ID8001928

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,5ξ,14β,15R)-14-[(1R)-1-Hydroxy-2-propen-1-yl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimaran-3-ol [ACD/IUPAC Name]
(3β,5ξ,14β,15R)-14-[(1R)-1-Hydroxy-2-propen-1-yl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimaran-3-ol [German] [ACD/IUPAC Name]
(3β,5ξ,14β,15R)-14-[(1R)-1-Hydroxy-2-propén-1-yl]-15-[(2R)-6-méthyl-2-heptanyl]-14,16-époxypimaran-3-ol [French] [ACD/IUPAC Name]
Phenanthro[1,2-b]furan-3a(2H)-methanol, 1-[(1R)-1,5-dimethylhexyl]-α-ethenyltetradecahydro-7-hydroxy-6,6,9a,11a-tetramethyl-, (αR,1R,3aS,3bR,7S,9aR,9bS,11aR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 548.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.5±30.1 °C
Index of Refraction: 1.508
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 359842.38
ACD/KOC (pH 5.5): 330094.38
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 359842.38
ACD/KOC (pH 7.4): 330094.38
Polar Surface Area: 50 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 475.1±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-013  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  0.0001219
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2441
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3326
 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):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 14.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  51.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3794 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  5.654E+004
      Log Koc:  4.752 

 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 = 3.283 (BCF = 1918)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.449E+004  hours   (3520 days)
    Half-Life from Model Lake : 9.219E+005  hours   (3.841E+004 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       0.00839         2.15         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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