ChemSpider 2D Image | 1-Ethyl 4-oxoheptanedioate | C9H14O5

1-Ethyl 4-oxoheptanedioate

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID494041

More details:

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

1506-55-4 [RN]
1-Ethyl 4-oxoheptanedioate
7-Ethoxy-4,7-dioxoheptanoic acid [ACD/IUPAC Name]
7-Ethoxy-4,7-dioxoheptansäure [German] [ACD/IUPAC Name]
Acide 7-éthoxy-4,7-dioxoheptanoïque [French] [ACD/IUPAC Name]
Heptanedioic acid, 4-oxo-, monoethyl ester [ACD/Index Name]
[1506-55-4] [RN]
3-Oxopentane-1,5-Dicarboxylic Acid Monoethyl Ester
3-OXOPENTANE-1,5-DICARBOXYLICACIDMONOETHYLESTER
7-Ethoxy-4,7-dioxoheptanoate [ACD/IUPAC Name]
More...

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

MFCD00059093 [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: 354.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.9±6.0 kJ/mol
Flash Point: 139.1±14.4 °C
Index of Refraction: 1.459
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.44
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 172.3±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000506 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):  9.917e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   4.06E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2347  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0007
   Biowin6 (MITI Non-Linear Model):   0.9634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8532
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0675 Pa (0.000506 mm Hg)
  Log Koa (Koawin est  ): 10.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-005 
       Octanol/air (Koa) model:  0.00314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7661 E-12 cm3/molecule-sec
      Half-Life =     1.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (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 :  4.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     179.673  days   
  Kb Half-Life at pH 7:       4.919  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.051E+010  hours   (8.544E+008 days)
    Half-Life from Model Lake : 2.237E+011  hours   (9.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.52e-007       33           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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