ChemSpider 2D Image | (3alpha,5alpha,6beta)-6-Methoxy-3,5-cyclocholestane | C28H48O

(3α,5α,6β)-6-Methoxy-3,5-cyclocholestane

  • Molecular FormulaC28H48O
  • Average mass400.680 Da
  • Monoisotopic mass400.370514 Da
  • ChemSpider ID92445

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5α,6β)-6-Methoxy-3,5-cyclocholestan [German] [ACD/IUPAC Name]
(3α,5α,6β)-6-Methoxy-3,5-cyclocholestane [ACD/IUPAC Name]
(3α,5α,6β)-6-Méthoxy-3,5-cyclocholestane [French] [ACD/IUPAC Name]
2867-93-8 [RN]
3,5-Cyclocholestane, 6-methoxy-, (3α,5α,6β)- [ACD/Index Name]
(1AR,3aR,3bS,5aR,6R,8aS,8bS,10R,10aR)-10-methoxy-3a,5a-dimethyl-6-((R)-6-methylheptan-2-yl)hexadecahydrocyclopenta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphthalene
3,5-Cyclocholestane, 6-methoxy- [ACD/Index Name]
3,5-Cyclocholestane, 6-methoxy-, (3β,5α,6β)- (9CI)
3,5-Cyclocholestane, 6-methoxy-, (3-β,5-α,6-β)- (9CI)
3-α,5-Cyclo-5-α-cholestane, 6-β-methoxy- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ARM82NCL9Q [DBID]
NSC 134933 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 436.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 217.3±15.5 °C
Index of Refraction: 1.519
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.11
ACD/LogD (pH 5.5): 9.08
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2076647.50
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2076647.50
Polar Surface Area: 9 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 405.3±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) =  9.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  3.466e-005
       log Kow used: 9.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-002  atm-m3/mole
   Group Method:   7.92E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.30  (KowWin est)
  Log Kaw used:  -0.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3424
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8784
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.000527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.0405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9021 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.829E+006
      Log Koc:  6.684 

 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 = 1.659 (BCF = 45.65)
       log Kow used: 9.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.522  hours
    Half-Life from Model Lake :      206.3  hours   (8.595 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0217          5.25         1000       
   Water     0.749           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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