ChemSpider 2D Image | Methandriol | C20H32O2

Methandriol

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID199375
  • defined stereocentres - 7 of 7 defined stereocentres


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

(3b,17b)-17-Methylandrost-5-ene-3 ,17-diol
(3β,17β)-17-Methylandrost-5-en-3,17-diol [German] [ACD/IUPAC Name]
(3β,17β)-17-Methylandrost-5-ene-3,17-diol [ACD/IUPAC Name]
(3β,17β)-17-Méthylandrost-5-ène-3,17-diol [French] [ACD/IUPAC Name]
17a-Methyl-5-androstene-3b,17b-diol
17-Methylandrost-5-ene-3-β,17-β-diol
17-α-Methyl-5-androstene-3-β,17-β-diol
17α-Methylandrost-5-ene-3β,17β-diol
17α-Methyl-androst-5-ene-3β,17β-diol
208-301-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14493 [DBID]
NSC 22366 [DBID]
NSC22366 [DBID]
ZINC04081428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 430.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 192.3±21.4 °C
Index of Refraction: 1.564
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 815.01
ACD/KOC (pH 5.5): 4220.96
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 815.01
ACD/KOC (pH 7.4): 4220.96
Polar Surface Area: 40 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 274.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    MP  (exp database):  206 deg C
    Subcooled liquid VP: 1.21E-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):  2.22
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2095
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0499  (months      )
   Biowin4 (Primary Survey Model) :   3.0776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1484
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4827 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 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): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1122
      Log Koc:  3.050 

 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 = 2.651 (BCF = 447.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1217  hours   (50.69 days)
    Half-Life from Model Lake : 1.342E+004  hours   (559.1 days)

 Removal In Wastewater Treatment:
    Total removal:              47.99  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.50  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       0.0337          1.36         1000       
   Water     12              1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  8.37            1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

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