ChemSpider 2D Image | (2beta,3beta,17beta)-Androst-4-ene-2,3,17,19-tetrol | C19H30O4

(2β,3β,17β)-Androst-4-ene-2,3,17,19-tetrol

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID4956576

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2β,3β,17β)-Androst-4-en-2,3,17,19-tetrol [German] [ACD/IUPAC Name]
(2β,3β,17β)-Androst-4-ene-2,3,17,19-tetrol [ACD/IUPAC Name]
(2β,3β,17β)-Androst-4-ène-2,3,17,19-tétrol [French] [ACD/IUPAC Name]
Androst-4-ene-2,3,17,19-tetrol, (2β,3β,17β)- [ACD/Index Name]
(2S,3R,8S,9S,10S,13S,14S,17S)-10-(HYDROXYMETHYL)-13-METHYL-2,3,6,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-2,3,17-TRIOL
2,3,17,19-tetrahydroxyandrost-4-ene
61695-88-3 [RN]
Androstenetetrols

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 233.6±24.7 °C
Index of Refraction: 1.608
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 155.58
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.10
ACD/KOC (pH 7.4): 155.58
Polar Surface Area: 81 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 253.4±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1558
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.166e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.555E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -7.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8611
   Biowin2 (Non-Linear Model)     :   0.3670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8014
   Biowin6 (MITI Non-Linear Model):   0.3516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 8.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  5.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9872 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2463
      Log Koc:  3.391 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+006  hours   (5.172E+004 days)
    Half-Life from Model Lake : 1.354E+007  hours   (5.642E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0873          1.26         1000       
   Water     48.4            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 647 hr

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