ChemSpider 2D Image | Diethyl hydroxy(methyl)malonate | C8H14O5

Diethyl hydroxy(methyl)malonate

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID9404301

More details:






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

261-331-6 [EINECS]
Diethyl hydroxy(methyl)malonate [ACD/IUPAC Name]
Diethyl-hydroxy(methyl)malonat [German] [ACD/IUPAC Name]
Hydroxy(méthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-hydroxy-2-methyl-, diethyl ester [ACD/Index Name]
[58567-05-8]
58567-05-8 [RN]
diethyl 2-(hydroxymethyl)propanedioate
DIETHYL 2-HYDROXY-2-METHYLMALONATE
diethyl 2-hydroxy-2-methylpropanedioate
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42384]
    • Safety:

      20/21/22 Novochemy [NC-42384]
      20/21/36/37/39 Novochemy [NC-42384]
      GHS07; GHS09 Novochemy [NC-42384]
      H332; H403 Novochemy [NC-42384]
      IRRITANT Matrix Scientific 098241
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42384]
      R52/976 Novochemy [NC-42384]
      Warning Novochemy [NC-42384]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 246.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 89.3±15.3 °C
Index of Refraction: 1.448
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 45.25
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.25
Polar Surface Area: 73 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 165.1±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.301e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.634e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0015
   Biowin6 (MITI Non-Linear Model):   0.9624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6588
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 5.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  2.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  2.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9802 E-12 cm3/molecule-sec
      Half-Life =     2.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5314  hours   (221.4 days)
    Half-Life from Model Lake : 5.808E+004  hours   (2420 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.09            64.5         1000       
   Water     42.1            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 454 hr




                    

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