ChemSpider 2D Image | CZ4200000 | C14H14O4

CZ4200000

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID8242

More details:






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

1,2-Benzenedicarboxylic acid, di-2-propen-1-yl ester [ACD/Index Name]
131-17-9 [RN]
205-016-3 [EINECS]
CZ4200000
Diallyl phthalate [ACD/IUPAC Name]
Diallyl-phthalat [German] [ACD/IUPAC Name]
diprop-2-en-1-yl benzene-1,2-dicarboxylate
MFCD00008646 [MDL number]
Phtalate de diallyle [French] [ACD/IUPAC Name]
Phthalic acid, diallyl ester (8CI)
More...

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

F79L0UL6ST [DBID]
. [DBID]
269379_ALDRICH [DBID]
36925_RIEDEL [DBID]
80090_FLUKA [DBID]
AI3-02574 [DBID]
BRN 1880877 [DBID]
CCRIS 1361 [DBID]
dapon 35 [DBID]
HSDB 4169 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3642
    • Safety:

      22-50/53 Alfa Aesar B24648
      24/25-60-61 Alfa Aesar B24648
      9 Alfa Aesar B24648
      H400-H410-H302 Alfa Aesar B24648
      P273-P264-P270-P301+P312-P330-P501a Alfa Aesar B24648
      Warning Alfa Aesar B24648
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24648
  • Gas Chromatography
    • Retention Index (Kovats):

      1818 (estimated with error: 47) NIST Spectra mainlib_228069, replib_132980, replib_158798
      1698 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 131179; 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
    • Retention Index (Normal Alkane):

      1692 (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: 131179; 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
      1712 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 131179; 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
    • Retention Index (Linear):

      1711.1 (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: 131179; 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
      1708 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 131179; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 340 C; CAS no: 131179; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Messadi, D.; Vergnaud, J.-M., Quick identification and analysis of plasticizers in PVC by programmed-temperature gas chromatography using the best stationary phases, J. Appl. Polym. Sci., 24, 1979, 1215-1225.) NIST Spectra nist ri
      1718 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 131179; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42.) 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: 329.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 164.8±20.7 °C
Index of Refraction: 1.524
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.93
ACD/KOC (pH 5.5): 1414.43
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.93
ACD/KOC (pH 7.4): 1414.43
Polar Surface Area: 53 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 221.4±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) =  3.36
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    BP  (exp database):  165-167 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.27
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  182 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.014 mg/L
    Wat Sol (Exper. database match) =  182.00
       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 :   3.86E-007  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.687E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -4.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8358
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 8.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  2.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7313 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (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 :  2.166E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.030  days   
  Kb Half-Life at pH 7:       1.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.787 (BCF = 61.25)
       log Kow used: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7855  hours   (327.3 days)
    Half-Life from Model Lake : 8.582E+004  hours   (3576 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.28            3.29         1000       
   Water     23.8            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.618           3.24e+003    0          
     Persistence Time: 490 hr




                    

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