ChemSpider 2D Image | Methyl phthalyl ethyl glycolate | C13H14O6

Methyl phthalyl ethyl glycolate

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID191775

More details:

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

1,2-Benzenedicarboxylic acid, 2-ethoxy-2-oxoethyl methyl ester [ACD/Index Name]
201-625-3 [EINECS]
2-Ethoxy-2-oxoethyl methyl phthalate [ACD/IUPAC Name]
2-Ethoxy-2-oxoethyl-methyl-phthalat [German] [ACD/IUPAC Name]
85-71-2 [RN]
Ethyl o-(methoxycarbonyl)benzoyloxyacetate
Ethyl O-(o-(methoxycarbonyl)benzoyl)glycolate
Ethyl o-[o-(methoxycarbonyl)benzoyl]glycolate
Methyl carbethoxymethyl phthalate
Methyl phthalyl ethyl glycolate
More...

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

01HT00FI3B [DBID]
NSC 4836 [DBID]
NSC4836 [DBID]
UNII:01HT00FI3B [DBID]
UNII-01HT00FI3B [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1906 (estimated with error: 47) NIST Spectra mainlib_232709, replib_12924

    • Retention Index (Normal Alkane):

      1855.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 85712; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 360.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 158.0±22.4 °C
Index of Refraction: 1.512
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.85
ACD/KOC (pH 5.5): 273.88
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.85
ACD/KOC (pH 7.4): 273.88
Polar Surface Area: 79 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 218.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000422  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  684.5
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-009  atm-m3/mole
   Group Method:   5.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1433
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0314  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0838
   Biowin6 (MITI Non-Linear Model):   0.9722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8628
 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):  0.0563 Pa (0.000422 mm Hg)
  Log Koa (Koawin est  ): 8.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  6.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.00479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4841 E-12 cm3/molecule-sec
      Half-Life =     4.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695
      Log Koc:  2.842 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.292E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.100  days   
  Kb Half-Life at pH 7:      11.001  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.605 (BCF = 4.029)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+005  hours   (7961 days)
    Half-Life from Model Lake : 2.085E+006  hours   (8.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0991          103          1000       
   Water     26.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 666 hr

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