ChemSpider 2D Image | 256DSJ2IUF | C13H24O4

256DSJ2IUF

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID73168

More details:






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

229-581-0 [EINECS]
256DSJ2IUF
6624-57-3 [RN]
Dibutyl glutarate [ACD/IUPAC Name]
Dibutylglutarat [German] [ACD/IUPAC Name]
Glutarate de dibutyle [French] [ACD/IUPAC Name]
Glutaric acid, dibutyl ester
Glutaric acid, dibutyl ester (8CI)
Pentanedioic acid, dibutyl ester [ACD/Index Name]
Pentanedioic acid, dibutyl ester (9CI)
More...

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

AI3-06043 [DBID]
NSC 53802 [DBID]
NSC53802 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1648 (estimated with error: 47) NIST Spectra mainlib_24885
    • Retention Index (Normal Alkane):

      1627 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 6624573; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1628 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 6624573; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 6624573; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 6624573; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lipp, S.V.; Krasnykh, E.L.; Levanova, S.V., Retention indices of symmetrical dicarboxylic acid esters, Rus. J. Anal. Chem., 63(4), 2008, 349-352, In original 383-387.) NIST Spectra nist ri
      1625 (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: 6624573; 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
      2014 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 6624573; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) 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: 287.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 129.2±16.9 °C
Index of Refraction: 1.439
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.73
ACD/KOC (pH 5.5): 1657.06
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.73
ACD/KOC (pH 7.4): 1657.06
Polar Surface Area: 53 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 250.1±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0059  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.3
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-006  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -3.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1964
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5363  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4913  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1183
   Biowin6 (MITI Non-Linear Model):   0.9862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6191
 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):  0.824 Pa (0.00618 mm Hg)
  Log Koa (Koawin est  ): 7.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-006 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.000824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2598 E-12 cm3/molecule-sec
      Half-Life =     0.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.7
      Log Koc:  2.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.431  days   
  Kb Half-Life at pH 7:       2.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.259 (BCF = 181.4)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1392  hours   (58.02 days)
    Half-Life from Model Lake : 1.532E+004  hours   (638.4 days)

 Removal In Wastewater Treatment:
    Total removal:              23.35  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            22.8         1000       
   Water     25.5            208          1000       
   Soil      70.6            416          1000       
   Sediment  1.5             1.87e+003    0          
     Persistence Time: 306 hr




                    

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