ChemSpider 2D Image | 3-Methoxycholest-5-ene | C28H48O

3-Methoxycholest-5-ene

  • Molecular FormulaC28H48O
  • Average mass400.680 Da
  • Monoisotopic mass400.370514 Da
  • ChemSpider ID71477

More details:






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

3-Methoxycholest-5-en [German] [ACD/IUPAC Name]
3-Methoxycholest-5-ene [ACD/IUPAC Name]
3-Méthoxycholest-5-ène [French] [ACD/IUPAC Name]
Cholest-5-ene, 3-methoxy- [ACD/Index Name]
(3β)-3-Methoxycholest-5-ene
1174-92-1 [RN]
29944-53-4 [RN]
30798-93-7 [RN]
3-Methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
3-Methoxycholest-5-ene, (3β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 95435 [DBID]
NSC226868 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 469.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 238.7±18.6 °C
Index of Refraction: 1.511
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.51
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2054616.63
ACD/LogD (pH 7.4): 9.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2054616.63
Polar Surface Area: 9 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 35.5±5.0 dyne/cm
Molar Volume: 416.3±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) =  9.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-007  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  2.641e-005
       log Kow used: 9.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.766E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.44  (KowWin est)
  Log Kaw used:  0.340  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1584
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8808  (months      )
   Biowin4 (Primary Survey Model) :   2.9530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0676
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6572
 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):  0.00108 Pa (8.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0915 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6296 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.924E+006
      Log Koc:  6.692 

 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 = 1.470 (BCF = 29.52)
       log Kow used: 9.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0535 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.065  hours
    Half-Life from Model Lake :      190.4  hours   (7.932 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0125          1.24         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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