ChemSpider 2D Image | (1alpha,3beta,20S)-20-(3-Hydroxy-3-methylbutoxy)pregna-5,7-diene-1,3-diol | C26H42O4

(1α,3β,20S)-20-(3-Hydroxy-3-methylbutoxy)pregna-5,7-diene-1,3-diol

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID9375999

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1α,3β,20S)-20-(3-Hydroxy-3-methylbutoxy)pregna-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1α,3β,20S)-20-(3-Hydroxy-3-methylbutoxy)pregna-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1α,3β,20S)-20-(3-Hydroxy-3-méthylbutoxy)prégna-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
142785-61-3 [RN]
Pregna-5,7-diene-1,3-diol, 20-(3-hydroxy-3-methylbutoxy)-, (1α,3β,20S)- [ACD/Index Name]

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

LDE7Y78567 [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: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1064.07
ACD/KOC (pH 5.5): 5108.63
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1064.07
ACD/KOC (pH 7.4): 5108.63
Polar Surface Area: 70 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 368.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-011 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):  0.5279
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0334
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9490  (months      )
   Biowin4 (Primary Survey Model) :   3.0326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2365
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3399
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 11.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  0.0887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.8070 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.280 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   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    :  5571
      Log Koc:  3.746 

 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 = 2.589 (BCF = 388.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.507E+005  hours   (3.961E+004 days)
    Half-Life from Model Lake : 1.037E+007  hours   (4.322E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00295         0.107        1000       
   Water     12.7            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  7.32            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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