ChemSpider 2D Image | Methyl 17-acetoxy-17-(acetoxyacetyl)gon-5-ene-3-carboxylate | C25H34O7

Methyl 17-acetoxy-17-(acetoxyacetyl)gon-5-ene-3-carboxylate

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID2684856

More details:

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

17-Acétoxy-17-(2-acétoxyacétyl)gon-5-ène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Gon-5-ene-3-carboxylic acid, 17-(acetyloxy)-17-[2-(acetyloxy)acetyl]-, methyl ester [ACD/Index Name]
Methyl 17-acetoxy-17-(acetoxyacetyl)gon-5-ene-3-carboxylate [ACD/IUPAC Name]
Methyl-17-acetoxy-17-(acetoxyacetyl)gon-5-en-3-carboxylat [German] [ACD/IUPAC Name]
methyl 17-(acetyloxy)-17-[(acetyloxy)acetyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
methyl 17-acetoxy-17-(2-acetoxyacetyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-967/37080019 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 233.3±30.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 114.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1818.38
    ACD/KOC (pH 5.5): 7496.87
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1818.38
    ACD/KOC (pH 7.4): 7496.87
    Polar Surface Area: 96 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 366.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  0.2574
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.140E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8895
   Biowin6 (MITI Non-Linear Model):   0.4594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3841
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7457 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.471E+004
      Log Koc:  4.873 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.108E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.805  days   
  Kb Half-Life at pH 7:      38.047  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.712 (BCF = 515.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+007  hours   (4.225E+005 days)
    Half-Life from Model Lake : 1.106E+008  hours   (4.61E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00592         0.492        1000       
   Water     11.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  7.53            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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