ChemSpider 2D Image | Diethyl propargylmalonate | C10H14O4

Diethyl propargylmalonate

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID26822

More details:

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

17920-23-9 [RN]
2-Propyn-1-ylmalonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-(prop-2-yn-1-yl)malonate
Diethyl 2-propyn-1-ylmalonate [ACD/IUPAC Name]
Diethyl prop-2-yn-1-ylmalonate
Diethyl propargylmalonate
Diethyl-2-propin-1-ylmalonat [German] [ACD/IUPAC Name]
Malonic acid, (2-propynyl)-, diethyl ester
Propanedioic acid, 2-(2-propyn-1-yl)-, 1,3-diethyl ester
Propanedioic acid, 2-(2-propyn-1-yl)-, diethyl ester [ACD/Index Name]

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

BRN 1103668 [DBID]
NSC 28575 [DBID]
NSC28575 [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: 259.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 121.3±23.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.73
    ACD/KOC (pH 5.5): 164.09
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.73
    ACD/KOC (pH 7.4): 164.08
    Polar Surface Area: 53 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 184.7±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) =  1.52
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  221.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -34.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2231
           log Kow used: 1.52 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2238.1 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.13E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.426E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.52  (KowWin est)
      Log Kaw used:  -5.060  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.580
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0015
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0197  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9083
       Biowin6 (MITI Non-Linear Model):   0.9490
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9328
     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):  15.2 Pa (0.114 mm Hg)
      Log Koa (Koawin est  ): 6.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.97E-007 
           Octanol/air (Koa) model:  9.33E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.13E-006 
           Mackay model           :  1.58E-005 
           Octanol/air (Koa) model:  7.47E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.7015 E-12 cm3/molecule-sec
          Half-Life =     0.914 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.969 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
          Half-Life =   382.000 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  35.55
          Log Koc:  1.551 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
      Kb Half-Life at pH 8:      91.760  days   
      Kb Half-Life at pH 7:       2.512  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.474 (BCF = 2.975)
           log Kow used: 1.52 (estimated)
     Volatilization from Water:
        Henry LC:  2.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3871  hours   (161.3 days)
        Half-Life from Model Lake : 4.235E+004  hours   (1765 days)
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.89  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.45            21.9         1000       
       Water     34.9            360          1000       
       Soil      63.5            720          1000       
       Sediment  0.0839          3.24e+003    0          
         Persistence Time: 447 hr

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