ChemSpider 2D Image | DNOP | C24H38O4

DNOP

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID8043

More details:






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

1,2-benzenecarboxylic acid dioctyl ester
1,2-Benzenedicarboxylic acid, dioctyl ester [ACD/Index Name]
1,2-dioctyl benzene-1,2-dicarboxylate
117-84-0 [RN]
271-085-1 [EINECS]
Benzenedicarboxylic acid di-n-octyl ester
Bis(2-octyl) phthalate
Bis(n-octyl) phthalate
capryl o-phthalate
Di-n-octyl Phthalate
More...

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

1915994 [DBID]
8X3RJ0527W [DBID]
36938_RIEDEL [DBID]
376655_ALDRICH [DBID]
48560U_SUPELCO [DBID]
80153_FLUKA [DBID]
AI3-15071 (USDA) [DBID]
BRN 1915994 [DBID]
C010715 [DBID]
C14227 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3641
      RAT-ORL LD50 31000 mg kg-1, IPR-RAT LD50 30700 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37 Alfa Aesar 41522
      62-63 Alfa Aesar 41522
      H361 Alfa Aesar 41522
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar 41522
      Safety glasses. Adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 41522
      WARNING: Irritates skin and eyes Alfa Aesar 41522
  • Gas Chromatography
    • Retention Index (Kovats):

      2832 (estimated with error: 47) NIST Spectra mainlib_233289, replib_23606, replib_191958, replib_373486
      2682 (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: 117840; 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
      2685 (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: 117840; 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
      2687 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 117840; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
    • Retention Index (Lee):

      420.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 117840; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      416.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 117840; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2686 (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: 117840; 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
      2696.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 117840; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2680 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Description: 1.8 min at 90 C; 90 - 160 C at 25 deg/min; 1.0 min at 160 C; 160 - 275 C at 4 deg/min; CAS no: 117840; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Moore, J.M., Detection of selected heroin manufacturing impurities using fused-silica capillary and electron capture-gas chromatography, J. Chromatogr., 281, 1983, 355-361.) NIST Spectra nist ri
      2672.2 (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: 117840; 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
      2689 (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: 117840; 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
      2691.9 (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: 117840; 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):

      2741 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 117840; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liang, Y., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 416.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 222.3±9.3 °C
Index of Refraction: 1.490
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 8.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1044640.06
ACD/LogD (pH 7.4): 8.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1044640.06
Polar Surface Area: 53 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 396.3±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) =  8.54
    Log Kow (Exper. database match) =  8.10
       Exper. Ref:  Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    MP  (exp database):  -4 deg C
    BP  (exp database):  220-248 @ 4 mm Hg deg C
    VP  (exp database):  1.00E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0004236
       log Kow used: 8.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.02 mg/L (25 deg C)
        Exper. Ref:  DEFOE,DL ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045488 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  DEFOE,DL ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
   Exper Database: 2.57E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (exp database)
  Log Kaw used:  -3.979  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1268
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2132  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2803  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9632
   Biowin6 (MITI Non-Linear Model):   0.9355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3673
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5814 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.854E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.030  days   
  Kb Half-Life at pH 7:       7.694  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.803 (BCF = 63.53)
       log Kow used: 8.10 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      452.2  hours   (18.84 days)
    Half-Life from Model Lake :       5099  hours   (212.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.372           12.5         1000       
   Water     3.72            360          1000       
   Soil      28.9            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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