ChemSpider 2D Image | Dimethyl tetradecanedioate | C16H30O4

Dimethyl tetradecanedioate

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID71071

More details:

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

1,14-DIMETHYL TETRADECANEDIOATE
225-711-5 [EINECS]
5024-21-5 [RN]
Dimethyl tetradecanedioate [ACD/IUPAC Name]
Dimethyl-tetradecandioat [German] [ACD/IUPAC Name]
Tétradécanedioate de diméthyle [French] [ACD/IUPAC Name]
Tetradecanedioic acid, dimethyl ester [ACD/Index Name]
[5024-21-5] [RN]
1,14-Dodecanedicarboxylic acid dimethyl ester
7GWB0779K1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6892 [DBID]
NSC 9505 [DBID]
NSC9505 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1946 (estimated with error: 47) NIST Spectra mainlib_352543, replib_195779

    • Retention Index (Normal Alkane):

      2054.9 (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: 5024215; 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):

      2052.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 5024215; 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., 2008.) 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: 326.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 146.4±17.4 °C
Index of Refraction: 1.445
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1738.32
ACD/KOC (pH 5.5): 7259.09
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1738.32
ACD/KOC (pH 7.4): 7259.09
Polar Surface Area: 53 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 299.6±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4248
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.341E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -3.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1413
   Biowin6 (MITI Non-Linear Model):   0.9872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3325
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 8.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2780 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1460
      Log Koc:  3.164 

 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 = 2.393 (BCF = 247.3)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      489.8  hours   (20.41 days)
    Half-Life from Model Lake :       5486  hours   (228.6 days)

 Removal In Wastewater Treatment:
    Total removal:              85.55  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.81  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       0.935           16.8         1000       
   Water     14.4            360          1000       
   Soil      52.5            720          1000       
   Sediment  32.1            3.24e+003    0          
     Persistence Time: 675 hr

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