ChemSpider 2D Image | CHOLESTERYL 2-PROPYN-1-YL CARBONATE | C31H48O3

CHOLESTERYL 2-PROPYN-1-YL CARBONATE

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID105562

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-Cholest-5-en-3-yl 2-propyn-1-yl carbonate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-yl-2-propin-1-ylcarbonat [German] [ACD/IUPAC Name]
33985-07-8 [RN]
Carbonate de (3β)-cholest-5-én-3-yle et de 2-propyn-1-yle [French] [ACD/IUPAC Name]
Carbonic acid, (3β)-cholest-5-en-3-yl 2-propyn-1-yl ester [ACD/Index Name]
Cholest-5-en-3-ol (3β)-, 3-(2-propyn-1-yl carbonate)
CHOLESTERYL 2-PROPYN-1-YL CARBONATE
Cholest-5-en-3-ol (3β)-, 2-propynyl carbonate
CHOLESTERYL-2-PROPYN-1-YL CARBONATE
MFCD00082882

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 549.5±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 143.8±21.2 °C
    Index of Refraction: 1.524
    Molar Refractivity: 138.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 11.12
    ACD/LogD (pH 5.5): 9.36
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2948286.50
    ACD/LogD (pH 7.4): 9.36
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2948286.50
    Polar Surface Area: 36 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 452.4±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) =  9.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.71E-008 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):  4.704e-006
       log Kow used: 9.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0167e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.82  (KowWin est)
  Log Kaw used:  -0.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1565
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7391  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2225
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2944
 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):  6.28E-006 Pa (4.71E-008 mm Hg)
  Log Koa (Koawin est  ): 10.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.478 
       Octanol/air (Koa) model:  0.00472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0868 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+008
      Log Koc:  8.029 

 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 = 0.953 (BCF = 8.981)
       log Kow used: 9.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0084 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.36  hours
    Half-Life from Model Lake :      207.3  hours   (8.637 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00529         1.28         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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