ChemSpider 2D Image | 2-[(3beta,5alpha)-3-Hydroxycholan-24-yl]-2,4,4-trimethyl-1,3-oxazolidin-3-olate | C30H52NO3

2-[(3β,5α)-3-Hydroxycholan-24-yl]-2,4,4-trimethyl-1,3-oxazolidin-3-olate

  • Molecular FormulaC30H52NO3
  • Average mass474.739 Da
  • Monoisotopic mass474.395264 Da
  • ChemSpider ID111957
  • Charge - Charge

    defined stereocentres - 9 of 10 defined stereocentres


More details:






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

2-[(3β,5α)-3-Hydroxycholan-24-yl]-2,4,4-trimethyl-1,3-oxazolidin-3-olat [German] [ACD/IUPAC Name]
2-[(3β,5α)-3-Hydroxycholan-24-yl]-2,4,4-trimethyl-1,3-oxazolidin-3-olate [ACD/IUPAC Name]
2-[(3β,5α)-3-Hydroxycholan-24-yl]-2,4,4-triméthyl-1,3-oxazolidin-3-olate [French] [ACD/IUPAC Name]
Cholan-3-ol, 24-(3-hydroxy-2,4,4-trimethyl-2-oxazolidinyl)-, ion(1-), (3β,5α)- [ACD/Index Name]
26-Dco
26-Nor-25-doxylcholestanol
3-Oxazolidinyloxy, 2-((3β,5α)-3-hydroxycholan-24-yl)-2,4,4-trimethyl-, (R)-
96203-22-4 [RN]

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

Density:
Boiling Point: 567.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 297.1±28.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36649.08
ACD/KOC (pH 5.5): 64280.78
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36783.28
ACD/KOC (pH 7.4): 64516.16
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-016  (Modified Grain method)
    Subcooled liquid VP: 2.52E-013 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):  0.0002671
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22316 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -9.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4033
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6673  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1541
 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):  3.36E-011 Pa (2.52E-013 mm Hg)
  Log Koa (Koawin est  ): 17.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+004 
       Octanol/air (Koa) model:  3.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1432 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.119E+006
      Log Koc:  6.049 

 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 = 3.839 (BCF = 6906)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+008  hours   (5.342E+006 days)
    Half-Life from Model Lake : 1.399E+009  hours   (5.828E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00844         2.15         1000       
   Water     0.752           4.32e+003    1000       
   Soil      40.8            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement