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Search term: InChIKey=IZMOTZDBVPMOFE-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1OV10VO1 | C14H26O4

1OV10VO1

  • Molecular FormulaC14H26O4
  • Average mass258.354 Da
  • Monoisotopic mass258.183105 Da
  • ChemSpider ID67007

More details:






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

1731-79-9 [RN]
1OV10VO1
dimethyl 1,10-decanedicarboxylate
Dimethyl 1,12-Dodecanedioate
Dimethyl dodecanedioate [ACD/IUPAC Name]
Dimethyl-dodecandioat [German] [ACD/IUPAC Name]
Dodécanedioate de diméthyle [French] [ACD/IUPAC Name]
Dodecanedioic acid, dimethyl ester [ACD/Index Name]
1,10-Decanedicarboxylic acid dimethyl ester
1,12-Dimethyl dodecanedioate
More...

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

NSC118878 [DBID]
ZINC04255613 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      27-32 °C Alfa Aesar
      30-32 °C Indofine [25-1200] , [25-1200]
      31.9 °C Jean-Claude Bradley Open Melting Point Dataset 23800
      30 °C Jean-Claude Bradley Open Melting Point Dataset 6886
      27-32 °C Alfa Aesar L08757
      29-31 °C LabNetwork LN00170407
      30-32 °C Indofine [25-1200] , [25-1200] , [25-1200]
    • Experimental Boiling Point:

      187-188 deg C / 14 mm (356.4644-357.7995 °C / 760 mmHg) Alfa Aesar
      187-188 °C / 14 mm (356.4644-357.7995 °C / 760 mmHg) Alfa Aesar L08757
      158-159 °C / 10 mm (330.8198-332.1845 °C / 760 mmHg) LabNetwork LN00170407
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08757
      IRRITANT Matrix Scientific 069104
  • Gas Chromatography
    • Retention Index (Kovats):

      1747 (estimated with error: 47) NIST Spectra mainlib_135465, replib_155800, replib_332825
    • Retention Index (Lee):

      309.45 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1731799; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1832.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 1731799; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri
      1849.7 (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: 5 K/min; Start T: 100 C; End T: 260 C; Start time: 4 min; CAS no: 1731799; Active phase: DB-5; Carrier gas: N2; Data type: Normal alkane RI; Authors: Coulombe, R., Chemical analysis of vegetable oils following spontaneous ignition, J. Forensic Sci., 47, 2002, 195-201.) NIST Spectra nist ri
      1857.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 4 ft; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; End T: 330 C; CAS no: 1731799; Active phase: SE-52; Carrier gas: He; Substrate: Chromosorb G AW (60-80 mesh); Data type: Normal alkane RI; Authors: de Lindemann, L., Separation of mono- and dibasic fatty acids by gas chromatography, J. Chromatogr., 51, 1970, 297-300.) NIST Spectra nist ri
    • Retention Index (Linear):

      1853.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1731799; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1851 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 1731799; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) 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: 300.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 135.0±17.4 °C
Index of Refraction: 1.441
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.03
ACD/KOC (pH 5.5): 2701.98
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.03
ACD/KOC (pH 7.4): 2701.98
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 266.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00237  (Modified Grain method)
    MP  (exp database):  31.9 deg C
    Subcooled liquid VP: 0.00273 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.231
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   1.02E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.904E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9729
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1260
   Biowin6 (MITI Non-Linear Model):   0.9865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2805
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 7.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4519 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (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 :  6.032E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.000  days   
  Kb Half-Life at pH 7:       3.641  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.637 (BCF = 43.34)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      924.3  hours   (38.51 days)
    Half-Life from Model Lake : 1.022E+004  hours   (425.7 days)

 Removal In Wastewater Treatment:
    Total removal:              46.91  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  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       1.39            20.6         1000       
   Water     22              360          1000       
   Soil      70.8            720          1000       
   Sediment  5.79            3.24e+003    0          
     Persistence Time: 514 hr




                    

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