ChemSpider 2D Image | 4alpha-methyllathosterone | C28H46O

4α-methyllathosterone

  • Molecular FormulaC28H46O
  • Average mass398.664 Da
  • Monoisotopic mass398.354858 Da
  • ChemSpider ID389311
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(4α,5α)-4-Methylcholest-7-en-3-on [German] [ACD/IUPAC Name]
(4α,5α)-4-Methylcholest-7-en-3-one [ACD/IUPAC Name]
(4α,5α)-4-Méthylcholest-7-én-3-one [French] [ACD/IUPAC Name]
4α-methyllathosterone
Cholest-7-en-3-one, 4-methyl-, (4α,5α)- [ACD/Index Name]
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one
2789-43-7 [RN]
4&α;-methyl-5&α;-cholest-7-en-3-one
4??-methyl-5??-cholest-7-en-3-one
More...

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

C04453 [DBID]
CHEBI:16495 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 202.9±23.4 °C
Index of Refraction: 1.517
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 8.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 903988.56
ACD/LogD (pH 7.4): 8.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 903988.56
Polar Surface Area: 17 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 407.1±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  0.0001293
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -1.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1967
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8714  (months      )
   Biowin4 (Primary Survey Model) :   2.9434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6718
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 9.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  0.00113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.0829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3129 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.469E+006
      Log Koc:  6.650 

 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 = 2.557 (BCF = 360.3)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00232 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.541  hours
    Half-Life from Model Lake :      195.1  hours   (8.131 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00492         0.484        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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