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Search term: C14H24O6 (Found by molecular formula)
ChemSpider 2D Image | Triethyl 1,1,5-pentanetricarboxylate | C14H24O6

Triethyl 1,1,5-pentanetricarboxylate

  • Molecular FormulaC14H24O6
  • Average mass288.337 Da
  • Monoisotopic mass288.157288 Da
  • ChemSpider ID3271127

More details:

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

1,1,5-Pentanetricarboxylate de triéthyle [French] [ACD/IUPAC Name]
1,1,5-Pentanetricarboxylic acid, triethyl ester [ACD/Index Name]
Triethyl 1,1,5-pentanetricarboxylate [ACD/IUPAC Name]
Triethyl-1,1,5-pentantricarboxylat [German] [ACD/IUPAC Name]
1,1,5-TRIETHYL PENTANE-1,1,5-TRICARBOXYLATE
53007-36-6 [RN]
Diethyl-2-carbethoxypimelate
triethyl pentane-1,1,5-tricarboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 330.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 139.3±25.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.50
    ACD/KOC (pH 5.5): 447.96
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.50
    ACD/KOC (pH 7.4): 447.96
    Polar Surface Area: 79 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 270.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000774  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1328
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1820
   Biowin6 (MITI Non-Linear Model):   0.9891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1290
 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):  0.103 Pa (0.000774 mm Hg)
  Log Koa (Koawin est  ): 9.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  0.00055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.0421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8096 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1229
      Log Koc:  3.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.561E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.268  days   
  Kb Half-Life at pH 7:       3.348  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.470 (BCF = 29.53)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+005  hours   (5738 days)
    Half-Life from Model Lake : 1.502E+006  hours   (6.26E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.119           26.2         1000       
   Water     17.8            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.214           3.24e+003    0          
     Persistence Time: 739 hr

    Click to predict properties on the Chemicalize site


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