ChemSpider 2D Image | Trihydroxycoprostane | C27H48O3

Trihydroxycoprostane

  • Molecular FormulaC27H48O3
  • Average mass420.668 Da
  • Monoisotopic mass420.360352 Da
  • ChemSpider ID141053
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3α,5β,7α,12α)-Cholestan-3,7,12-triol [German] [ACD/IUPAC Name]
(3α,5β,7α,12α)-Cholestane-3,7,12-triol [ACD/IUPAC Name]
(3α,5β,7α,12α)-Cholestane-3,7,12-triol [French] [ACD/IUPAC Name]
5β-cholestane-3α,7α,12α-triol
Cholestane-3,7,12-triol, (3α,5β,7α,12α)- [ACD/Index Name]
Trihydroxycoprostane
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5,9,16-triol
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5,9,16-triol
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05454 [DBID]
CHEBI:16496 [DBID]
LMST04030035 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 222.8±24.7 °C
Index of Refraction: 1.530
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2590.31
ACD/KOC (pH 5.5): 9657.67
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2590.31
ACD/KOC (pH 7.4): 9657.67
Polar Surface Area: 61 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 400.1±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.01265
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   1.51E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -5.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3659
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6102
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 11.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9596 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.186E+005
      Log Koc:  5.074 

 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 = 4.038 (BCF = 1.092e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5587  hours   (232.8 days)
    Half-Life from Model Lake : 6.113E+004  hours   (2547 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0563          3.89         1000       
   Water     3.41            900          1000       
   Soil      35.8            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 2.72e+003 hr




                    

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