ChemSpider 2D Image | Dimethyl 13-acetyl-15-(methoxycarbonyl)atis-13-ene-17,18-dioate | C26H36O7

Dimethyl 13-acetyl-15-(methoxycarbonyl)atis-13-ene-17,18-dioate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID231860

More details:

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

13-Acétyl-15-(méthoxycarbonyl)atis-13-ène-17,18-dioate de diméthyle [French] [ACD/IUPAC Name]
Atis-13-ene-17,18-dioic acid, 13-acetyl-15-(methoxycarbonyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 13-acetyl-15-(methoxycarbonyl)atis-13-ene-17,18-dioate [ACD/IUPAC Name]
Dimethyl-13-acetyl-15-(methoxycarbonyl)atis-13-en-17,18-dioat [German] [ACD/IUPAC Name]

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

NSC98615 [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: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 228.8±30.2 °C
Index of Refraction: 1.538
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1457.03
ACD/KOC (pH 5.5): 6397.47
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1457.03
ACD/KOC (pH 7.4): 6397.47
Polar Surface Area: 96 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 382.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.248
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05415 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9432  (months      )
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8830
   Biowin6 (MITI Non-Linear Model):   0.3812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1167
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  77.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7526 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+005
      Log Koc:  5.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.635E-002  L/mol-sec
  Kb Half-Life at pH 8:     220.679  days   
  Kb Half-Life at pH 7:       6.042  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.647 (BCF = 443.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.263E+008  hours   (3.026E+007 days)
    Half-Life from Model Lake : 7.923E+009  hours   (3.301E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       6.06e-005       2            1000       
   Water     7.98            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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