ChemSpider 2D Image | Methyl 4-Methoxyacetoacetate | C6H10O4

Methyl 4-Methoxyacetoacetate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID110095

More details:

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

255-188-9 [EINECS]
41051-15-4 [RN]
4-Méthoxy-3-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-methoxy-3-oxo-, methyl ester [ACD/Index Name]
Methyl 4-methoxy-3-oxobutanoate [ACD/IUPAC Name]
Methyl 4-Methoxyacetoacetate
Methyl-4-methoxy-3-oxobutanoat [German] [ACD/IUPAC Name]
4-Methoxy-3-oxo-butyric acid methyl ester
4-Methoxyacetoacetic Acid Methyl Ester
4-甲氧基乙酰乙酸甲酯 [Chinese]
More...

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

1761215 [DBID]
MFCD00010183 [DBID]
281506_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02539320 [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: 215.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.08
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.00
Polar Surface Area: 53 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 134.5±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.573  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.207e+005
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -6.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5116
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8400
   Biowin6 (MITI Non-Linear Model):   0.9151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2516
 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):  69.6 Pa (0.522 mm Hg)
  Log Koa (Koawin est  ): 5.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-008 
       Octanol/air (Koa) model:  6.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-006 
       Mackay model           :  3.45E-006 
       Octanol/air (Koa) model:  5.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5374 E-12 cm3/molecule-sec
      Half-Life =     1.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.5E-006 (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 :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.237E+004  hours   (3015 days)
    Half-Life from Model Lake : 7.896E+005  hours   (3.29E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.22            46.4         1000       
   Water     39.4            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 559 hr

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