ChemSpider 2D Image | (2R)-4-Methoxy-2-methyl-4-oxobutanoic acid | C6H10O4

(2R)-4-Methoxy-2-methyl-4-oxobutanoic acid

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID4911276
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-4-Methoxy-2-methyl-4-oxobutanoic acid [ACD/IUPAC Name]
(2R)-4-Methoxy-2-methyl-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (2R)-4-méthoxy-2-méthyl-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-methyl-, 4-methyl ester, (2R)- [ACD/Index Name]
(R)-()-3-Methylsuccinic Acid 1-Monomethyl Ester
(R)-(+)-2-Methylsuccinic acid 4-methyl ester
(R)-(+)-2-Methylsuccinic acid4-methyl ester
(R)-(+)-3-carboxybutyric acid methyl ester
(R)-(+)-3-Methylsuccinic Acid 1-Monomethyl Ester
(R)-(+)-3-METHYLSUCCINICACID1-MONOMETHYLESTER
More...

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

546720_ALDRICH [DBID]
MFCD00211259 [DBID]
nchembio781-comp1 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 248.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 101.7±16.1 °C
Index of Refraction: 1.439
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 126.1±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0335  (Modified Grain method)
    Subcooled liquid VP: 0.0471 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):  6.824e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9003e+005 mg/L
    Wat Sol (Exper. database match) =  80000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.440E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9248
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3810  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2514  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8018
   Biowin6 (MITI Non-Linear Model):   0.9052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8957
 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):  6.28 Pa (0.0471 mm Hg)
  Log Koa (Koawin est  ): 7.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-007 
       Octanol/air (Koa) model:  9.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-005 
       Mackay model           :  3.82E-005 
       Octanol/air (Koa) model:  0.000724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0507 E-12 cm3/molecule-sec
      Half-Life =     3.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-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 :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.999E+006  hours   (8.331E+004 days)
    Half-Life from Model Lake : 2.181E+007  hours   (9.088E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0123          84.1         1000       
   Water     33.1            208          1000       
   Soil      66.8            416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 392 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form