ChemSpider 2D Image | calicoferol H | C26H40O2

calicoferol H

  • Molecular FormulaC26H40O2
  • Average mass384.595 Da
  • Monoisotopic mass384.302826 Da
  • ChemSpider ID10282433

  • 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,3aS,4S,5R,7aR)-4-[2-(5-Hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R,3E)-5-methyl-3-hexen-2-yl]octahydro-1H-inden-5-ol [ACD/IUPAC Name]
(1R,3aS,4S,5R,7aR)-4-[2-(5-Hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R,3E)-5-methyl-3-hexen-2-yl]octahydro-1H-inden-5-ol [German] [ACD/IUPAC Name]
(1R,3aS,4S,5R,7aR)-4-[2-(5-Hydroxy-2-méthylphényl)éthyl]-7a-méthyl-1-[(2R,3E)-5-méthyl-3-hexén-2-yl]octahydro-1H-indén-5-ol [French] [ACD/IUPAC Name]
1H-Inden-5-ol, 1-[(1R,2E)-1,4-dimethyl-2-penten-1-yl]octahydro-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-, (1R,3aS,4S,5R,7aR)- [ACD/Index Name]
calicoferol H
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465816/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 215.9±19.2 °C
Index of Refraction: 1.541
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 90518.63
ACD/KOC (pH 5.5): 122916.61
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90417.81
ACD/KOC (pH 7.4): 122779.70
Polar Surface Area: 40 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 377.5±3.0 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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  0.00378
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.2699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.1715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1578
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  1.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0289 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 196.6288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.679 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.358E+006
      Log Koc:  6.133 

 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 = 3.020 (BCF = 1048)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+006  hours   (6.835E+004 days)
    Half-Life from Model Lake : 1.789E+007  hours   (7.456E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.008           0.827        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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