ChemSpider 2D Image | 21-Phenylpregnane-3,17-diol | C27H40O2

21-Phenylpregnane-3,17-diol

  • Molecular FormulaC27H40O2
  • Average mass396.605 Da
  • Monoisotopic mass396.302826 Da
  • ChemSpider ID2029590

More details:

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

21-Phenylpregnan-3,17-diol [German] [ACD/IUPAC Name]
21-Phenylpregnane-3,17-diol [ACD/IUPAC Name]
21-Phénylprégnane-3,17-diol [French] [ACD/IUPAC Name]
Pregnane-3,17-diol, 21-phenyl- [ACD/Index Name]
  • Experimental Physico-chemical Properties

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 223.2±17.2 °C
Index of Refraction: 1.564
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22581.52
ACD/KOC (pH 5.5): 45499.00
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22581.52
ACD/KOC (pH 7.4): 45499.00
Polar Surface Area: 40 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 364.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-010 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):  0.006914
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-008  atm-m3/mole
   Group Method:   7.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -5.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7935  (months      )
   Biowin4 (Primary Survey Model) :   2.8810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4306
 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-008 Pa (1.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  131 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9769 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.675 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    :  8.967E+004
      Log Koc:  4.953 

 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 = 4.410 (BCF = 2.569e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+004  hours   (559.8 days)
    Half-Life from Model Lake : 1.467E+005  hours   (6114 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0421          5.35         1000       
   Water     1.74            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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