ChemSpider 2D Image | 3539408 | C8H10O4

3539408

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID3811032

More details:






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

2-Propyn-1-ylmalonate de diméthyle [French] [ACD/IUPAC Name]
3539408
95124-07-5 [RN]
Dimethyl 2-propyn-1-ylmalonate [ACD/IUPAC Name]
Dimethyl prop-2-yn-1-ylmalonate
Dimethyl propargylmalonate
Dimethyl-2-propin-1-ylmalonat [German] [ACD/IUPAC Name]
MFCD00077856
Propanedioic acid, 2-(2-propyn-1-yl)-, dimethyl ester [ACD/Index Name]
[95124-07-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

81840_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 222.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 103.7±23.0 °C
Index of Refraction: 1.446
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.31
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.31
Polar Surface Area: 53 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 151.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.886  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.115e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1035  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8929
   Biowin6 (MITI Non-Linear Model):   0.9465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8808
 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):  107 Pa (0.805 mm Hg)
  Log Koa (Koawin est  ): 5.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-008 
       Octanol/air (Koa) model:  1.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.24E-006 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8133 E-12 cm3/molecule-sec
      Half-Life =     1.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.563 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): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.45
      Log Koc:  1.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6313  hours   (263.1 days)
    Half-Life from Model Lake : 6.898E+004  hours   (2874 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.46            29           1000       
   Water     41.5            360          1000       
   Soil      57              720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 443 hr




                    

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