ChemSpider 2D Image | Diethyl (3-cyclopropyl-3-oxo-1-phenylpropyl)malonate | C19H24O5

Diethyl (3-cyclopropyl-3-oxo-1-phenylpropyl)malonate

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID234816

More details:

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

(3-Cyclopropyl-3-oxo-1-phénylpropyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (3-cyclopropyl-3-oxo-1-phenylpropyl)malonate [ACD/IUPAC Name]
Diethyl-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)-, diethyl ester [ACD/Index Name]
309738-31-6 [RN]
AC1L6HLS
AGN-PC-0JO0B5
CHEMBL1891878
CTK6F3764
diethyl (3-cyclopropyl-3-oxo-1-phenylpropyl)propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2194/0092300 [DBID]
AG-690/12091231 [DBID]
MLS000085809 [DBID]
NSC106275 [DBID]
SMR000020938 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 194.9±27.4 °C
    Index of Refraction: 1.530
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.36
    ACD/KOC (pH 5.5): 1092.63
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.36
    ACD/KOC (pH 7.4): 1092.59
    Polar Surface Area: 70 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 285.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  15.58
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1272
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7101
   Biowin6 (MITI Non-Linear Model):   0.7483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0000
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5697 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  821.5
      Log Koc:  2.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.739 (BCF = 54.84)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+007  hours   (8.131E+005 days)
    Half-Life from Model Lake : 2.129E+008  hours   (8.87E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00043         13.8         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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