ChemSpider 2D Image | Androstane | C19H32

Androstane

  • Molecular FormulaC19H32
  • Average mass260.457 Da
  • Monoisotopic mass260.250397 Da
  • ChemSpider ID84961

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(5a)-Androstane
(5α)-Androstan [German] [ACD/IUPAC Name]
(5α)-Androstane [ACD/IUPAC Name]
(5α)-Androstane [French] [ACD/IUPAC Name]
207-116-2 [EINECS]
438-22-2 [RN]
5?-androstane
5a-androstane
5α,14α-Androstane
5α,14α-Androstane
More...

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

KT649U81FE [DBID]
A0887_SIGMA [DBID]
C01554 [DBID]
CHEBI:28859 [DBID]
NSC49000 [DBID]
UNII:KT649U81FE [DBID]
UNII-KT649U81FE [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.6±0.8 kJ/mol
Flash Point: 145.9±12.3 °C
Index of Refraction: 1.508
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 50913.32
ACD/KOC (pH 5.5): 81420.22
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 50913.32
ACD/KOC (pH 7.4): 81420.22
Polar Surface Area: 0 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 274.1±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000528  (Modified Grain method)
    MP  (exp database):  79 deg C
    Subcooled liquid VP: 0.00172 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):  0.01248
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-001  atm-m3/mole
   Group Method:   7.92E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  1.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2557
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.1651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3401
   Biowin6 (MITI Non-Linear Model):   0.1118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1539
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7917
     BioHC Half-Life (days)     : 619.0096

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 5.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  3.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  2.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4927 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+005
      Log Koc:  5.480 

 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 = 4.424 (BCF = 2.652e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.87 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.648  hours
    Half-Life from Model Lake :      153.3  hours   (6.388 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.60  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    66.83  percent
    Total to Air:               31.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           9.34         1000       
   Water     1.88            1.44e+003    1000       
   Soil      28.3            2.88e+003    1000       
   Sediment  69.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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