ChemSpider 2D Image | Dimethylglycol phthalate | C14H18O6

Dimethylglycol phthalate

  • Molecular FormulaC14H18O6
  • Average mass282.289 Da
  • Monoisotopic mass282.110352 Da
  • ChemSpider ID8041

More details:






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

Di(2-methoxyethyl) phthalate
1,2-Benzenedicarboxylic acid, bis(2-methoxyethyl) ester [ACD/Index Name]
117-82-8 [RN]
204-212-6 [EINECS]
bis(2-methoxyethyl) benzene-1,2-dicarboxylate
Bis(2-methoxyethyl) phthalate [ACD/IUPAC Name]
Bis(2-methoxyethyl)-phthalat [German] [ACD/IUPAC Name]
Bis(methylglycol) phthalate
Dimethylglycol phthalate
MFCD00042842 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

68W8XUO221 [DBID]
TI1400000 [DBID]
36934_RIEDEL [DBID]
80050_FLUKA [DBID]
AI3-01366 [DBID]
BRN 2056929 [DBID]
HSDB 5016 [DBID]
NCGC00090803-01 [DBID]
NSC 2147 [DBID]
NSC2147 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-45 Alfa Aesar 44089
      61-62 Alfa Aesar 44089
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 44089
      Danger Alfa Aesar 44089
      H360Df Alfa Aesar 44089
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar 44089
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar 44089
  • Gas Chromatography
    • Retention Index (Kovats):

      1990 (estimated with error: 89) NIST Spectra mainlib_227987, replib_291795, replib_315811
      1980 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 117828; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1986 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 117828; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 41(6), 1993, 933-938.) NIST Spectra nist ri
      1985 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 117828; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1980 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 117828; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1994.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 117828; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
    • Retention Index (Linear):

      1950 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 290 C; CAS no: 117828; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Lourici, L.; Souici, M.-L.; Rebbani, N.; Messadi, D., Independent of local properties mathematical models for the calculation of retention indices in programmed temperature gas chromatography, Analusis, 27, 1999, 249-254.) NIST Spectra nist ri
      2020 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 117828; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1965 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 117828; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, T.H.; Shin, J.H.; Baek, H.H.; Lee, H.J., Volatile flavour compounds in suspension culture of Agastache rugosa Kuntze (Korean mint), J. Sci. Food Agric., 81, 2001, 569-575.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 312.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 131.6±22.4 °C
Index of Refraction: 1.501
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.37
ACD/KOC (pH 5.5): 185.64
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.37
ACD/KOC (pH 7.4): 185.64
Polar Surface Area: 71 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 244.0±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000228  (Modified Grain method)
    MP  (exp database):  -45 deg C
    BP  (exp database):  340 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1737
       log Kow used: 1.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8500 mg/L (25 deg C)
        Exper. Ref:  US EPA (1991S)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27308 mg/L
    Wat Sol (Exper. database match) =  8500.00
       Exper. Ref:  US EPA (1991S)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-011  atm-m3/mole
   Group Method:   2.81E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.876E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -8.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2668
   Biowin2 (Non-Linear Model)     :   0.5745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8384  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7941
   Biowin6 (MITI Non-Linear Model):   0.7844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2284
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 9.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4935 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00569 (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 :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.158 (BCF = 1.44)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.501E+009  hours   (1.459E+008 days)
    Half-Life from Model Lake : 3.819E+010  hours   (1.591E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.24e-006       13.2         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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