ChemSpider 2D Image | calicoferol E | C27H42O2

calicoferol E

  • Molecular FormulaC27H42O2
  • Average mass398.621 Da
  • Monoisotopic mass398.318481 Da
  • ChemSpider ID4446776

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Hydroxy-9,10-secocholesta-1,3,5(10)-trien-9-on [German] [ACD/IUPAC Name]
3-Hydroxy-9,10-secocholesta-1,3,5(10)-trien-9-one [ACD/IUPAC Name]
3-Hydroxy-9,10-sécocholesta-1,3,5(10)-trién-9-one [French] [ACD/IUPAC Name]
5H-Inden-5-one, 1-[(1R)-1,5-dimethylhexyl]octahydro-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-, (1R,3aS,4S,7aR)- [ACD/Index Name]
calicoferol E
(8S)-3-hydroxy-9,10-seco-1,3,5(10)-cholestatrien-9-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456936/

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

LMST03020157 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 220.0±17.2 °C
Index of Refraction: 1.521
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 244819.19
ACD/KOC (pH 5.5): 250558.20
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 244522.61
ACD/KOC (pH 7.4): 250254.67
Polar Surface Area: 37 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 399.9±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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-008 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):  0.000333
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6058
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9903  (months      )
   Biowin4 (Primary Survey Model) :   2.9996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0004
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4969
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6403 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.681E+006
      Log Koc:  6.670 

 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 = 2.285 (BCF = 192.7)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.874E+005  hours   (2.448E+004 days)
    Half-Life from Model Lake : 6.408E+006  hours   (2.67E+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       0.0163          1.88         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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