ChemSpider 2D Image | Dihexyl phthalate | C20H30O4

Dihexyl phthalate

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID6528

More details:






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

1,2-Benzenedicarboxylic acid, dihexyl ester [ACD/Index Name]
84-75-3 [RN]
dihexyl benzene-1,2-dicarboxylate
Dihexyl phthalate [ACD/IUPAC Name]
Dihexyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de dihexyle [French] [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid dihexyl ester
1,2-Benzenedicarboxylicacid, 1,2-dihexyl ester, branched and linear
1,2-Benzenedioic acid dihexyl ester
201-559-5 [EINECS]
More...

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

AI3-04274 [DBID]
BRN 1886839 [DBID]
C14504 [DBID]
CCRIS 6192 [DBID]
HSDB 4490 [DBID]
NSC 4817 [DBID]
NSC4817 [DBID]
ZINC03875586 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-20-23-36/37/39-45-57 Alfa Aesar A12593
      61-62-50 Alfa Aesar A12593
      9 Alfa Aesar A12593
      Danger Alfa Aesar A12593
      H360FD-H400 Alfa Aesar A12593
      Irritant/Teratogenic SynQuest 2623-1-X5, 60706
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar A12593
      WARNING: Causes CNS injury, birth defects, irritation Alfa Aesar A12593
  • Gas Chromatography
    • Retention Index (Kovats):

      2434 (estimated with error: 47) NIST Spectra mainlib_135262, replib_309024, replib_379578
      2305 (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: 84753; 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
      2306 (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: 84753; 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.) NIST Spectra nist ri
      2308 (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: 84753; 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
      2272 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 84753; 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):

      2281 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 84753; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2331 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 84753; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri
      2308 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 84753; 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
      2318.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 84753; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2297.5 (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: 84753; 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
      2327.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 84753; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 377.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 200.1±8.5 °C
Index of Refraction: 1.494
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 91915.23
ACD/KOC (pH 5.5): 124271.71
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 91915.23
ACD/KOC (pH 7.4): 124271.71
Polar Surface Area: 53 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 330.3±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) =  6.57
    Log Kow (Exper. database match) =  6.82
       Exper. Ref:  Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    MP  (exp database):  -58 deg C
    BP  (exp database):  210 @ 5 mm Hg deg C
    VP  (exp database):  1.40E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01151
       log Kow used: 6.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.24 mg/L (20 deg C)
        Exper. Ref:  HOWARD,PH ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05478 mg/L
    Wat Sol (Exper. database match) =  0.24
       Exper. Ref:  HOWARD,PH ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-006  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
   Exper Database: 2.57E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (exp database)
  Log Kaw used:  -2.979  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1535
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3372  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3613  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9324
   Biowin6 (MITI Non-Linear Model):   0.9294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2634
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9292 E-12 cm3/molecule-sec
      Half-Life =     0.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+004
      Log Koc:  4.228 

 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 = 3.051 (BCF = 1126)
       log Kow used: 6.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      43.53  hours   (1.814 days)
    Half-Life from Model Lake :      628.2  hours   (26.18 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       1.01            17.2         1000       
   Water     6.6             208          1000       
   Soil      31.7            416          1000       
   Sediment  60.7            1.87e+003    0          
     Persistence Time: 641 hr




                    

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