ChemSpider 2D Image | Diethyl pimelate | C11H20O4

Diethyl pimelate

  • Molecular FormulaC11H20O4
  • Average mass216.274 Da
  • Monoisotopic mass216.136154 Da
  • ChemSpider ID15466

More details:

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

1,5-Pentanedicarboxylic acid diethyl ester
1,7-diethyl heptanedioate
2050-20-6 [RN]
218-083-9 [EINECS]
Diethyl heptanedioate
Diethyl pimelate [ACD/IUPAC Name]
Diethylpimelat [German] [ACD/IUPAC Name]
Heptanedioic acid, diethyl ester [ACD/Index Name]
MFCD00009216 [MDL number]
Pimélate de diéthyle [French] [ACD/IUPAC Name]
More...

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

1710126 [DBID]
2RF63N709K [DBID]
AI3-11033 [DBID]
D99706_ALDRICH [DBID]
NSC17503 [DBID]
UNII:2RF63N709K [DBID]
UNII-2RF63N709K [DBID]
ZINC01758785 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1449 (estimated with error: 47) NIST Spectra mainlib_133346, replib_158486, replib_79531, replib_233884

    • Retention Index (Normal Alkane):

      1453 (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: 2050206; 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
      1480 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 2050206; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) 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: 267.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 117.4±16.9 °C
Index of Refraction: 1.434
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.00
ACD/KOC (pH 5.5): 415.90
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.00
ACD/KOC (pH 7.4): 415.90
Polar Surface Area: 53 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 217.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.022  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24 deg C
    BP  (exp database):  254 deg C
    VP  (exp database):  3.10E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  130
       log Kow used: 2.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1970 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.8 mg/L
    Wat Sol (Exper. database match) =  1970.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   3.30E-007  atm-m3/mole
   Exper Database: 4.48E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -4.737  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1029
   Biowin6 (MITI Non-Linear Model):   0.9855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2026
 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):  0.413 Pa (0.0031 mm Hg)
  Log Koa (Koawin est  ): 7.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  9.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000262 
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.000776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2748 E-12 cm3/molecule-sec
      Half-Life =     1.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.4
      Log Koc:  1.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.011  days   
  Kb Half-Life at pH 7:       1.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.502 (BCF = 31.8)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1923  hours   (80.14 days)
    Half-Life from Model Lake : 2.111E+004  hours   (879.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             31           1000       
   Water     23.7            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 510 hr

Click to predict properties on the Chemicalize site


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