ChemSpider 2D Image | Methyl (3alpha,5beta,7alpha,12alpha)-7,12-bis(formyloxy)-3-hydroxycholan-24-oate | C27H42O7

Methyl (3α,5β,7α,12α)-7,12-bis(formyloxy)-3-hydroxycholan-24-oate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID8158121

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12α)-7,12-Bis(formyloxy)-3-hydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-bis(formyloxy)-3-hydroxy-, methyl ester, (3α,5β,7α,12α)- [ACD/Index Name]
Methyl (3α,5β,7α,12α)-7,12-bis(formyloxy)-3-hydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,7α,12α)-7,12-bis(formyloxy)-3-hydroxycholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 173.2±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.93
ACD/KOC (pH 5.5): 3401.86
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.93
ACD/KOC (pH 7.4): 3401.86
Polar Surface Area: 99 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 408.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-012  (Modified Grain method)
    Subcooled liquid VP: 3.05E-010 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):  0.6578
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   3.88E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9032
   Biowin6 (MITI Non-Linear Model):   0.3331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1407
 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):  4.07E-008 Pa (3.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.8 
       Octanol/air (Koa) model:  93.5 
   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 =  49.5534 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 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    :  1.258E+005
      Log Koc:  5.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.461E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.075  days   
  Kb Half-Life at pH 7:      10.752  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.621 (BCF = 418)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.301E+011  hours   (1.376E+010 days)
    Half-Life from Model Lake : 3.601E+012  hours   (1.501E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000102        5.18         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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