ChemSpider 2D Image | 5alpha-pregnane-3beta,20alpha-diol disulfate | C21H36O8S2

5α-pregnane-3β,20α-diol disulfate

  • Molecular FormulaC21H36O8S2
  • Average mass480.636 Da
  • Monoisotopic mass480.185150 Da
  • ChemSpider ID4677904

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,20S)-Pregnan-3,20-diylbis(hydrogensulfat) [German] [ACD/IUPAC Name]
(3β,5α,20S)-Pregnane-3,20-diyl bis(hydrogen sulfate) [ACD/IUPAC Name]
27935-53-1 [RN]
5α-pregnane-3β,20α-diol disulfate
Bis(hydrogénosulfate) de (3β,5α,20S)-prégnane-3,20-diyle [French] [ACD/IUPAC Name]
Pregnane-3,20-diol, bis(hydrogen sulfate), (3β,5α,20S)- [ACD/Index Name]
(20S)-5α-pregnane-3β,20-diyl bis(hydrogen sulfate)
5α-Pregnane-3β,20α-diol 3,20-disulfate
5α-Pregnane-3β,20β-diol 3,20-disulphate
pregnane-3,20-diol 3,20-disulfate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 348.7±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-017  (Modified Grain method)
    Subcooled liquid VP: 8.48E-015 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):  1439
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.955E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -12.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1509
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3798
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0804
 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):  1.13E-012 Pa (8.48E-015 mm Hg)
  Log Koa (Koawin est  ): 12.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+006 
       Octanol/air (Koa) model:  0.378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6579 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.054 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    :  2.449E+006
      Log Koc:  6.389 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+011  hours   (5.452E+009 days)
    Half-Life from Model Lake : 1.427E+012  hours   (5.947E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.245           8.11         1000       
   Water     57.3            4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.07e+003 hr

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