ChemSpider 2D Image | Ethyl5-methoxy-3-oxopentanoate | C8H14O4

Ethyl5-methoxy-3-oxopentanoate

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID10383345

More details:






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

104629-86-9 [RN]
5-Méthoxy-3-oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
5-Methoxy-3-oxo-pentanoic acid ethyl ester
Ethyl 5-methoxy-3-oxopentanoate [ACD/IUPAC Name]
Ethyl-5-methoxy-3-oxopentanoat [German] [ACD/IUPAC Name]
Ethyl5-methoxy-3-oxopentanoate
Pentanoic acid, 5-methoxy-3-oxo-, ethyl ester [ACD/Index Name]
[104629-86-9]
'104629-86-9
5-methoxy-3-oxopentanic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07357]
    • Safety:

      20/21/22 Novochemy [NC-07357]
      20/21/36/37/39 Novochemy [NC-07357]
      GHS07; GHS09 Novochemy [NC-07357]
      H332; H403 Novochemy [NC-07357]
      P309+P311; P211; P242 Novochemy [NC-07357]
      Warning Novochemy [NC-07357]
      Xn Novochemy [NC-07357]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 230.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.4±20.4 °C
Index of Refraction: 1.423
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 57.08
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 57.02
Polar Surface Area: 53 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 167.6±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0801  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.503e+005
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0426e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4983
   Biowin2 (Non-Linear Model)     :   0.6753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8553
   Biowin6 (MITI Non-Linear Model):   0.9188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3036
 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):  10.1 Pa (0.0755 mm Hg)
  Log Koa (Koawin est  ): 6.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-007 
       Octanol/air (Koa) model:  8.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.38E-005 
       Octanol/air (Koa) model:  6.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3800 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-005 (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 :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.18E+005  hours   (1.325E+004 days)
    Half-Life from Model Lake : 3.469E+006  hours   (1.446E+005 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       0.0546          9.37         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 563 hr




                    

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