ChemSpider 2D Image | Dimethyl methoxymalonate | C6H10O5

Dimethyl methoxymalonate

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID71062

More details:






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

Dimethyl methoxymalonate [ACD/IUPAC Name]
Dimethyl-methoxymalonat [German] [ACD/IUPAC Name]
Méthoxymalonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-methoxy-, dimethyl ester [ACD/Index Name]
[5018-30-4]
1,3-dimethyl 2-methoxypropanedioate
225-697-0 [EINECS]
2-Methoxy-malonic acid dimethyl ester
5018-30-4 [RN]
883547-73-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00164434 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.8±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: 107.8±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.88
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.88
Polar Surface Area: 62 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 141.3±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.128e+005
       log Kow used: -0.93 (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 :   3.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -5.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1126  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8693
   Biowin6 (MITI Non-Linear Model):   0.9301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5180
 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):  409 Pa (3.07 mm Hg)
  Log Koa (Koawin est  ): 4.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-009 
       Octanol/air (Koa) model:  2.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-007 
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4020 E-12 cm3/molecule-sec
      Half-Life =     4.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.26E-007 (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 :  2.533E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.670  days   
  Kb Half-Life at pH 7:     316.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+004  hours   (897.8 days)
    Half-Life from Model Lake : 2.352E+005  hours   (9799 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       0.732           107          1000       
   Water     39.9            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 538 hr




                    

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