ChemSpider 2D Image | Di-tert-butyl (2-oxo-2-phenylethyl)malonate | C19H26O5

Di-tert-butyl (2-oxo-2-phenylethyl)malonate

  • Molecular FormulaC19H26O5
  • Average mass334.407 Da
  • Monoisotopic mass334.178009 Da
  • ChemSpider ID3637131

More details:

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

(2-Oxo-2-phényléthyl)malonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) (2-oxo-2-phenylethyl)malonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2-oxo-2-phenylethyl)malonat [German] [ACD/IUPAC Name]
Di-tert-butyl (2-oxo-2-phenylethyl)malonate
Propanedioic acid, 2-(2-oxo-2-phenylethyl)-, bis(1,1-dimethylethyl) ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 185.1±26.0 °C
Index of Refraction: 1.497
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 880.40
ACD/KOC (pH 5.5): 4460.70
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 880.37
ACD/KOC (pH 7.4): 4460.52
Polar Surface Area: 70 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 310.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-005  (Modified Grain method)
    Subcooled liquid VP: 5.67E-005 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):  3.613
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7000
   Biowin6 (MITI Non-Linear Model):   0.6088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7568
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00756 Pa (5.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3698 E-12 cm3/molecule-sec
      Half-Life =     2.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.9
      Log Koc:  2.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.335E-002  L/mol-sec
  Kb Half-Life at pH 8:     240.521  days   
  Kb Half-Life at pH 7:       6.585  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.461 (BCF = 28.88)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.65E+006  hours   (1.104E+005 days)
    Half-Life from Model Lake : 2.891E+007  hours   (1.205E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00297         58.8         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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