ChemSpider 2D Image | tert-Butyl methyl malonate | C8H14O4

tert-Butyl methyl malonate

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID2015635

More details:

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

1-(1,1-Dimethylethyl) 3-methyl propanedioate
255-919-1 [EINECS]
42726-73-8 [RN]
Malonate de méthyle et de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Methyl 2-methyl-2-propanyl malonate [ACD/IUPAC Name]
Methyl-2-methyl-2-propanyl-malonat [German] [ACD/IUPAC Name]
MFCD00042856 [MDL number]
Propanedioic acid, 1,1-dimethylethyl methyl ester [ACD/Index Name]
tert-Butyl methyl malonate
[42726-73-8] [RN]
More...

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

360015_ALDRICH [DBID]
63310_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02584404 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 197.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 137.18
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 137.17
Polar Surface Area: 53 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 30.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4778
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.067E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8290
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0000
   Biowin6 (MITI Non-Linear Model):   0.9643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5533
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 5.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  9.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8092 E-12 cm3/molecule-sec
      Half-Life =    13.218 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.6E-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 :  3.285E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.442  days   
  Kb Half-Life at pH 7:      24.419  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.916)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      792.3  hours   (33.01 days)
    Half-Life from Model Lake :       8754  hours   (364.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.39            317          1000       
   Water     37.5            360          1000       
   Soil      57              720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 434 hr

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