ChemSpider 2D Image | (1R,3Z,5R)-3-[(2E)-2-{(3aS,7aS)-1-[(4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol | C29H43FO2

(1R,3Z,5R)-3-[(2E)-2-{(3aS,7aS)-1-[(4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol

  • Molecular FormulaC29H43FO2
  • Average mass442.649 Da
  • Monoisotopic mass442.324707 Da
  • ChemSpider ID8065259
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,3Z,5R)-3-[(2E)-2-{(3aS,7aS)-1-[(4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-yliden}ethyliden]-5-fluor-4-methylencyclohexanol [German] [ACD/IUPAC Name]
(1R,3Z,5R)-3-[(2E)-2-{(3aS,7aS)-1-[(4E)-6-Ethyl-6-hydroxy-4-octen-2-yl]-7a-methyl-3,3a,5,6,7,7a-hexahydro-4H-inden-4-ylidene}ethylidene]-5-fluoro-4-methylenecyclohexanol [ACD/IUPAC Name]
(1R,3Z,5R)-3-[(2E)-2-{(3aS,7aS)-1-[(4E)-6-Éthyl-6-hydroxy-4-octén-2-yl]-7a-méthyl-3,3a,5,6,7,7a-hexahydro-4H-indén-4-ylidène}éthylidène]-5-fluoro-4-méthylènecyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(2E)-2-[(3aS,7aS)-1-[(3E)-5-ethyl-5-hydroxy-1-methyl-3-hepten-1-yl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-, (1R,3Z,5R)- [ACD/Index 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: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88873.73
ACD/KOC (pH 5.5): 121314.14
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88873.73
ACD/KOC (pH 7.4): 121314.14
Polar Surface Area: 40 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 417.7±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) =  9.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  8.767e-006
       log Kow used: 9.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010704 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 :   2.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.69  (KowWin est)
  Log Kaw used:  -2.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9567  (months      )
   Biowin4 (Primary Survey Model) :   3.0317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2222
 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):  6.67E-009 Pa (5E-011 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  450 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.7231 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 416.3231 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.842 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.498 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.578747 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.147499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    33.285 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    32.908 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    :  4.267E+005
      Log Koc:  5.630 

 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 = 1.123 (BCF = 13.26)
       log Kow used: 9.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.94  hours   (1.997 days)
    Half-Life from Model Lake :      699.4  hours   (29.14 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00297         0.295        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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