ChemSpider 2D Image | Diethyl di-2-propyn-1-ylmalonate | C13H16O4

Diethyl di-2-propyn-1-ylmalonate

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID202006

More details:

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

Di-2-propyn-1-ylmalonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl di-2-propyn-1-ylmalonate [ACD/IUPAC Name]
Diethyl diprop-2-yn-1-ylmalonate
Diethyl-di-2-propin-1-ylmalonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2,2-di-2-propyn-1-yl-, diethyl ester [ACD/Index Name]
1,3-diethyl 2,2-bis(prop-2-yn-1-yl)propanedioate
2,2-Di-prop-2-ynyl-malonic acid diethyl ester
2689-88-5 [RN]
32411-08-8 [RN]
diethyl 2,2-bis(prop-2-ynyl)propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0935/0043774 [DBID]
BIM-0019120.P001 [DBID]
CBMicro_018954 [DBID]
NSC28576 [DBID]
NSC49377 [DBID]
ZINC01646562 [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: 308.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 145.4±26.3 °C
Index of Refraction: 1.476
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.86
ACD/KOC (pH 5.5): 477.95
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.86
ACD/KOC (pH 7.4): 477.95
Polar Surface Area: 53 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 217.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00768  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -5.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9628
   Biowin6 (MITI Non-Linear Model):   0.9401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7904
 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):  1.06 Pa (0.00794 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6210 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.4
      Log Koc:  2.304 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.985 (BCF = 9.659)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+004  hours   (607.8 days)
    Half-Life from Model Lake : 1.593E+005  hours   (6636 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.295           13           1000       
   Water     23.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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