ChemSpider 2D Image | Mono-Tert-Butyl Malonate | C7H12O4

Mono-Tert-Butyl Malonate

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID475116

More details:

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

1765457 [Beilstein]
3-[(2-Methyl-2-propanyl)oxy]-3-oxopropanoic acid [ACD/IUPAC Name]
3-[(2-Methyl-2-propanyl)oxy]-3-oxopropansäure [German] [ACD/IUPAC Name]
3-tert-Butoxy-3-oxopropanoic acid
40052-13-9 [RN]
Acide 3-[(2-méthyl-2-propanyl)oxy]-3-oxopropanoïque [French] [ACD/IUPAC Name]
Mono-Tert-Butyl Malonate
Propanedioic acid, mono(1,1-dimethylethyl) ester [ACD/Index Name]
QV1VOX1&1&1 [WLN]
[40052-13-9] [RN]
More...

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

MFCD00191886 [DBID]
414638_ALDRICH [DBID]
CCRIS 4693 [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: 250.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 97.7±16.1 °C
Index of Refraction: 1.444
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 142.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0144  (Modified Grain method)
    Subcooled liquid VP: 0.0272 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):  2.423e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3556e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -6.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7342
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1379  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8788
   Biowin6 (MITI Non-Linear Model):   0.9145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6478
 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):  3.63 Pa (0.0272 mm Hg)
  Log Koa (Koawin est  ): 7.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-007 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-005 
       Mackay model           :  6.62E-005 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2390 E-12 cm3/molecule-sec
      Half-Life =     8.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-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 :  9.447E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.491  days   
  Kb Half-Life at pH 7:      84.915  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+005  hours   (1.012E+004 days)
    Half-Life from Model Lake :  2.65E+006  hours   (1.104E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0678          207          1000       
   Water     34.7            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 605 hr

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