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ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-7-Ethyl-7-hydroxy-3-nonen-5-yn-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C30H44O3

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-7-Ethyl-7-hydroxy-3-nonen-5-yn-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC30H44O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293500
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-7-Ethyl-7-hydroxy-3-nonen-5-in-2-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-7-Ethyl-7-hydroxy-3-nonen-5-yn-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E)-7-Éthyl-7-hydroxy-3-nonén-5-yn-2-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E)-6-ethyl-6-hydroxy-1-methyl-2-octen-4-yn-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]

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

GS-1590 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (Modified Grain method)
    Subcooled liquid VP: 2.42E-013 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):  0.000158
       log Kow used: 8.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -5.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4816
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0945  (months      )
   Biowin4 (Primary Survey Model) :   3.1466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0977
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1224
 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):  3.23E-011 Pa (2.42E-013 mm Hg)
  Log Koa (Koawin est  ): 13.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+004 
       Octanol/air (Koa) model:  17.7 
   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 = 373.3674 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 383.2474 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.626 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.094 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.187996 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    42.756748 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    39.116 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    38.596 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.87E+005
      Log Koc:  5.896 

 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 = 3.238 (BCF = 1732)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+004  hours   (1084 days)
    Half-Life from Model Lake : 2.839E+005  hours   (1.183E+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       0.00337         0.335        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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