ChemSpider 2D Image | MFCD00101358 | C13H20O6

MFCD00101358

  • Molecular FormulaC13H20O6
  • Average mass272.294 Da
  • Monoisotopic mass272.125977 Da
  • ChemSpider ID469676

More details:

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

4,4-Diacétylheptanedioate de diméthyle [French] [ACD/IUPAC Name]
4,4-DIACETYL-HEPTANEDIOIC ACID DIMETHYL ESTER
Dimethyl 4,4-diacetylheptanedioate [ACD/IUPAC Name]
Dimethyl-4,4-diacetylheptandioat [German] [ACD/IUPAC Name]
Heptanedioic acid, 4,4-diacetyl-, dimethyl ester [ACD/Index Name]
MFCD00101358
1,7-dimethyl 4,4-diacetylheptanedioate
13984-59-3 [RN]

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

ZINC02145299 [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: 377.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 164.8±27.9 °C
Index of Refraction: 1.451
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.01
ACD/KOC (pH 5.5): 253.39
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 253.39
Polar Surface Area: 87 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 244.4±3.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000593  (Modified Grain method)
    Subcooled liquid VP: 0.000644 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):  2547
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.342E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -10.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0919
   Biowin6 (MITI Non-Linear Model):   0.9683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1526
 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):  0.0859 Pa (0.000644 mm Hg)
  Log Koa (Koawin est  ): 11.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3123 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.458  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+009  hours   (6.858E+007 days)
    Half-Life from Model Lake : 1.796E+010  hours   (7.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.61e-006       24.9         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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