ChemSpider 2D Image | Dipropyl terephthalate | C14H18O4

Dipropyl terephthalate

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID108231

More details:

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

1,4-Benzenedicarboxylic acid, dipropyl ester [ACD/Index Name]
1,4-Dipropyl 1,4-benzenedicarboxylate
1962-74-9 [RN]
Dipropyl terephthalate [ACD/IUPAC Name]
Dipropyl-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de dipropyle [French] [ACD/IUPAC Name]
1,4-Benzenedicarboxylic acid dipropyl ester
4-09-00-03304 [Beilstein]
DIPROPYL BENZENE-1,4-DICARBOXYLATE
Terephthalic acid dipropyl ester
More...

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

BRN 2128611 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1850 (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: 1962749; 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
      1851 (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: 251 C; CAS no: 1962749; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 321.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 168.6±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: 4.60
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 899.79
ACD/KOC (pH 5.5): 4530.79
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 899.79
ACD/KOC (pH 7.4): 4530.79
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

 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):  0.00104  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.8
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.368 mg/L

 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
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.176
      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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 8.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  3.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.00294 

 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): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.143E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.521  days   
  Kb Half-Life at pH 7:     255.206  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.093 (BCF = 124)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4155  hours   (173.1 days)
    Half-Life from Model Lake : 4.546E+004  hours   (1894 days)

 Removal In Wastewater Treatment:
    Total removal:              16.35  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.47            39.8         1000       
   Water     20.8            360          1000       
   Soil      76.5            720          1000       
   Sediment  1.21            3.24e+003    0          
     Persistence Time: 571 hr

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