ChemSpider 2D Image | Methyl {(1S,2S,3S,4S,5R,6R,7R,8S)-5-hydroxy-8-methyl-4-[(2Z)-2-penten-1-yl]-7-phenyltetracyclo[5.5.2.0~1,8~.0~2,6~]tetradec-13-en-3-yl}acetate | C29H38O3

Methyl {(1S,2S,3S,4S,5R,6R,7R,8S)-5-hydroxy-8-methyl-4-[(2Z)-2-penten-1-yl]-7-phenyltetracyclo[5.5.2.01,8.02,6]tetradec-13-en-3-yl}acetate

  • Molecular FormulaC29H38O3
  • Average mass434.610 Da
  • Monoisotopic mass434.282104 Da
  • ChemSpider ID9986782

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(1S,2S,3S,4S,5R,6R,7R,8S)-5-Hydroxy-8-méthyl-4-[(2Z)-2-pentén-1-yl]-7-phényltétracyclo[5.5.2.01,8.02,6]tétradéc-13-én-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1H-3b,8-Ethenocyclopent[a]indene-3-acetic acid, 2,3,3a,4,5,6,7,7a,8,8a-decahydro-1-hydroxy-7a-methyl-2-[(2Z)-2-penten-1-yl]-8-phenyl-, methyl ester, (1R,2S,3S,3aS,3bS,7aS,8R,8aR)- [ACD/Index Name]
Methyl {(1S,2S,3S,4S,5R,6R,7R,8S)-5-hydroxy-8-methyl-4-[(2Z)-2-penten-1-yl]-7-phenyltetracyclo[5.5.2.01,8.02,6]tetradec-13-en-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(1S,2S,3S,4S,5R,6R,7R,8S)-5-hydroxy-8-methyl-4-[(2Z)-2-penten-1-yl]-7-phenyltetracyclo[5.5.2.01,8.02,6]tetradec-13-en-3-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 203.3±22.9 °C
Index of Refraction: 1.588
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 73405.46
ACD/KOC (pH 5.5): 105795.80
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 73405.46
ACD/KOC (pH 7.4): 105795.80
Polar Surface Area: 47 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 381.0±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.002422
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -6.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5583
   Biowin2 (Non-Linear Model)     :   0.6242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2229  (months      )
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4833
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1763
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 14.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  42.5 
   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 = 140.0318 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.6318 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.043E+006
      Log Koc:  6.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.942E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.131  years  
  Kb Half-Life at pH 7:      11.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.140 (BCF = 1.379e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+005  hours   (1.164E+004 days)
    Half-Life from Model Lake : 3.047E+006  hours   (1.27E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00946         0.976        1000       
   Water     1.44            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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