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ChemSpider 2D Image | TI1940000 | C14H18O4

TI1940000

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID8241

More details:






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

1,2-Benzenedicarboxylic acid, dipropyl ester [ACD/Index Name]
131-16-8 [RN]
205-015-8 [EINECS]
di-n-propylphthalate
dipropyl benzene-1,2-dicarboxylate
Dipropyl phthalate [ACD/IUPAC Name]
Dipropyl-phthalat [German] [ACD/IUPAC Name]
MFCD00009371 [MDL number]
Phtalate de dipropyle [French] [ACD/IUPAC Name]
TI1940000
More...

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

8USP5Y77SS [DBID]
. [DBID]
290602_ALDRICH [DBID]
45624_RIEDEL [DBID]
80156_FLUKA [DBID]
AI3-01767 [DBID]
BRN 2332522 [DBID]
C14469 [DBID]
NCGC00090783-01 [DBID]
NSC 15314 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1838 (estimated with error: 47) NIST Spectra mainlib_135218, replib_232817, replib_379564, replib_12144
      1743 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 131168; 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
      1756 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 131168; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 131168; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      1758 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 42 m; Column type: Capillary; Start T: 250 C; CAS no: 131168; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      1760 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 131168; Active phase: SE-30; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Separation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuse, Bull. Soc. Chim. Fr., 6, 1963, 1242-1252.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1746 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 131168; 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
      1758 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 131168; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1753.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 131168; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
    • Retention Index (Linear):

      1733.62 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.23 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.27 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1735.96 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1742.96 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1743.56 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1745.58 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 131168; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 166.3±8.5 °C
Index of Refraction: 1.503
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.15
ACD/KOC (pH 5.5): 3035.31
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 514.15
ACD/KOC (pH 7.4): 3035.31
Polar Surface Area: 53 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 231.2±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) =  3.63
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000767  (Modified Grain method)
    BP  (exp database):  317.5 deg C
    VP  (exp database):  1.32E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.99
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  108 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.368 mg/L
    Wat Sol (Exper. database match) =  108.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-007  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
   Exper Database: 4.03E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -4.783  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9767
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8863
   Biowin6 (MITI Non-Linear Model):   0.9191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7429
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4509 E-12 cm3/molecule-sec
      Half-Life =     1.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.1
      Log Koc:  2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.818 (BCF = 65.75)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  4.03E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2300  hours   (95.84 days)
    Half-Life from Model Lake : 2.522E+004  hours   (1051 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            39.8         1000       
   Water     22.4            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.627           3.24e+003    0          
     Persistence Time: 532 hr




                    

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