ChemSpider 2D Image | Elocalcitol | C29H43FO2


  • Molecular FormulaC29H43FO2
  • Average mass442.649 Da
  • Monoisotopic mass442.324707 Da
  • ChemSpider ID9571500
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3Z,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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 (non-preferred name) [German] [ACD/IUPAC Name]
(1R,3Z,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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]
(1R,3Z,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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 (non-preferred name) [ACD/IUPAC Name]
(1R,3Z,5S)-3-[(2E)-2-{(3aS,7aS)-1-[(2S,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 (non-preferred name) [French] [ACD/IUPAC Name]
199798-84-0 [RN]
BXL 628

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

8710 [DBID]

    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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