ChemSpider 2D Image | 3-{(1S,2R,5R,6R,9S,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2S)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.0~1,9~.0~2,6~]tetradec-10-yl}-1-propanol | C29H52O3

3-{(1S,2R,5R,6R,9S,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2S)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol

  • Molecular FormulaC29H52O3
  • Average mass448.721 Da
  • Monoisotopic mass448.391632 Da
  • ChemSpider ID2035858

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

3-{(1S,2R,5R,6R,9S,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2S)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol [German] [ACD/IUPAC Name]
3-{(1S,2R,5R,6R,9S,10S,11R)-11-[(1S)-1-Hydroxyethyl]-2,6,10-trimethyl-5-[(2S)-6-methyl-2-heptanyl]-14-oxatetracyclo[7.4.1.01,9.02,6]tetradec-10-yl}-1-propanol [ACD/IUPAC Name]
3-{(1S,2R,5R,6R,9S,10S,11R)-11-[(1S)-1-Hydroxyéthyl]-2,6,10-triméthyl-5-[(2S)-6-méthyl-2-heptanyl]-14-oxatétracyclo[7.4.1.01,9.02,6]tétradéc-10-yl}-1-propanol [French] [ACD/IUPAC Name]
5a,9a-Epoxy-1H-benz[e]indene-6-propanol, 3-[(1S)-1,5-dimethylhexyl]decahydro-7-[(1S)-1-hydroxyethyl]-3a,6,9b-trimethyl-, (3R,3aR,5aS,6S,7R,9aS,9bR)- [ACD/Index Name]
1212440-26-0 [RN]
3-((3R,3aR,5aS,6S,7R,9aS,9bR)-7-((S)-1-hydroxyethyl)-3a,6,9b-trimethyl-3-(6-methylheptan-2-yl)decahydro-1H-5a,9a-epoxycyclopenta[a]naphthalen-6-yl)propan-1-ol
MFCD06661012

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 536.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±6.0 kJ/mol
    Flash Point: 278.3±20.4 °C
    Index of Refraction: 1.525
    Molar Refractivity: 132.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.10
    ACD/LogD (pH 5.5): 6.74
    ACD/BCF (pH 5.5): 78599.55
    ACD/KOC (pH 5.5): 111101.91
    ACD/LogD (pH 7.4): 6.74
    ACD/BCF (pH 7.4): 78599.55
    ACD/KOC (pH 7.4): 111101.91
    Polar Surface Area: 53 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 41.3±5.0 dyne/cm
    Molar Volume: 433.8±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.0001976
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-008  atm-m3/mole
   Group Method:   8.10E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.514E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -5.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4156
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4582  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6823  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3296
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3666
 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):  2.37E-008 Pa (1.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8071 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.851E+004
      Log Koc:  4.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.762E+000  L/mol-sec
  Ka Half-Life at pH 7:       9.155  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.354 (BCF = 2261)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.292E+004  hours   (1788 days)
    Half-Life from Model Lake : 4.684E+005  hours   (1.952E+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       0.0182          5.73         1000       
   Water     0.719           4.32e+003    1000       
   Soil      42.5            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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