ChemSpider 2D Image | Dimethyl di-2-propyn-1-ylmalonate | C11H12O4

Dimethyl di-2-propyn-1-ylmalonate

  • Molecular FormulaC11H12O4
  • Average mass208.211 Da
  • Monoisotopic mass208.073563 Da
  • ChemSpider ID1264597

More details:

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

Di-2-propyn-1-ylmalonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2-di(prop-2-yn-1-yl)malonate
Dimethyl di-2-propyn-1-ylmalonate [ACD/IUPAC Name]
Dimethyl diprop-2-yn-1-ylmalonate
Dimethyl-di-2-propin-1-ylmalonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2,2-di-2-propyn-1-yl-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 2,2-bis(prop-2-yn-1-yl)propanedioate
2,2-di-(prop-2-ynyl)-malonic acid dimethyl ester
38641-94-0 [RN]
63104-44-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0004827.P001 [DBID]
CBMicro_005005 [DBID]
ZINC01481000 [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: 274.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 129.5±25.7 °C
    Index of Refraction: 1.477
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.40
    ACD/KOC (pH 5.5): 173.08
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.40
    ACD/KOC (pH 7.4): 173.08
    Polar Surface Area: 53 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 42.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0487  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3705
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8128
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9474
   Biowin6 (MITI Non-Linear Model):   0.9373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7384
 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):  6.21 Pa (0.0466 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-007 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7328 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.671 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): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.21
      Log Koc:  1.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.775  years  
  Kb Half-Life at pH 7:      17.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.229 (BCF = 1.693)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+004  hours   (1006 days)
    Half-Life from Model Lake : 2.635E+005  hours   (1.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.528           15.3         1000       
   Water     35.4            360          1000       
   Soil      64              720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 515 hr

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