ChemSpider 2D Image | Methyl 3-acetoxychol-11-en-24-oate | C27H42O4

Methyl 3-acetoxychol-11-en-24-oate

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID240312

More details:

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

3-Acétoxychol-11-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-11-en-24-oic acid, 3-(acetyloxy)-, methyl ester [ACD/Index Name]
Methyl 3-acetoxychol-11-en-24-oate [ACD/IUPAC Name]
Methyl-3-acetoxychol-11-en-24-oat [German] [ACD/IUPAC Name]
15360-37-9 [RN]
154163-90-3 [RN]
Chol-11-en-24-oic acid, 3-(acetyloxy)-, methyl ester, (3α,5β)-
Methyl 3-(acetyloxy)chol-11-en-24-oate

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

NSC118133 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 230.6±25.2 °C
Index of Refraction: 1.524
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58101.75
ACD/KOC (pH 5.5): 89492.87
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58101.75
ACD/KOC (pH 7.4): 89492.87
Polar Surface Area: 53 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 400.0±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.001235
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -3.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.8329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1037  (months      )
   Biowin4 (Primary Survey Model) :   3.3775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5291
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7508
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2119 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.518E+005
      Log Koc:  5.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.648E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.146  days   
  Kb Half-Life at pH 7:       2.276  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.448 (BCF = 2.808e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        174  hours   (7.249 days)
    Half-Life from Model Lake :       2072  hours   (86.33 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0242          2.55         1000       
   Water     1.48            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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