ChemSpider 2D Image | 5b-estran-3a,17b-diol | C18H30O2

5b-estran-3a,17b-diol

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID224210

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3?,5?,17?)-estrane-3,17-diol
(3α,5β,17β)-Estran-3,17-diol [German] [ACD/IUPAC Name]
(3α,5β,17β)-Estrane-3,17-diol [ACD/IUPAC Name]
(3α,5β,17β)-Estrane-3,17-diol [French] [ACD/IUPAC Name]
10002-97-8 [RN]
19-Nor-5β-androstane-3α,17β-diol
5b-estran-3a,17b-diol
Estrane-3,17-diol, (3α,5β,17β)- [ACD/Index Name]
(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
1367567-95-0 [RN]
More...

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

X4SO0472HB [DBID]
C15201 [DBID]
NSC81400 [DBID]
UNII:X4SO0472HB [DBID]
UNII-X4SO0472HB [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 186.6±14.4 °C
Index of Refraction: 1.547
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.29
ACD/KOC (pH 5.5): 1399.28
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.29
ACD/KOC (pH 7.4): 1399.28
Polar Surface Area: 40 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 253.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-007 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):  15.81
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-007  atm-m3/mole
   Group Method:   2.03E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7485
   Biowin2 (Non-Linear Model)     :   0.3935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 8.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  4.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.00353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7451 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.9
      Log Koc:  2.686 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2126  hours   (88.56 days)
    Half-Life from Model Lake : 2.333E+004  hours   (972 days)

 Removal In Wastewater Treatment:
    Total removal:              13.75  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           5.61         1000       
   Water     16.5            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.28            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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