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Search term: 4105-92-4 (Found by approved synonym)
ChemSpider 2D Image | Triethyl 1,3,5-benzenetricarboxylate | C15H18O6

Triethyl 1,3,5-benzenetricarboxylate

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID197228

More details:

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

1,3,5-Benzènetricarboxylate de triéthyle [French] [ACD/IUPAC Name]
1,3,5-Benzenetricarboxylic acid, triethyl ester [ACD/Index Name]
1,3,5-triethyl benzene-1,3,5-tricarboxylate
4105-92-4 [RN]
MFCD00236389 [MDL number]
Triethyl 1,3,5-benzenetricarboxylate [ACD/IUPAC Name]
Triethyl benzene-1,3,5-tricarboxylate
Triethyl-1,3,5-benzoltricarboxylat [German] [ACD/IUPAC Name]
[4105-92-4] [RN]
1,3,5-Benzenetricarboxylic acid triethyl ester
More...

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

444693_ALDRICH [DBID]
CCRIS 4693 [DBID]
E4 [DBID]
NSC17517 [DBID]
ZINC00396132 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2118 (estimated with error: 47) NIST Spectra mainlib_63757
      2066 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3.6 m; Column type: Packed; Start T: 200 C; CAS no: 4105924; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G (60-80 mesh); Data type: Kovats RI; Authors: Safar, M.; Kafka, Z.; Galik, V.; Landa, S., Gas Chromatographic Analysis of 1,3,5-Benzenetricarboxylic and 1,3,5-Cyclohexanetricarboxylic Acid and Their Derivatives, Collect. Czech. Chem. Commun., 39, 1972, 3390-3393.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 168.4±22.4 °C
Index of Refraction: 1.509
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.92
ACD/KOC (pH 5.5): 1816.33
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.92
ACD/KOC (pH 7.4): 1816.33
Polar Surface Area: 79 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 252.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  38.39
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1300
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9694  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0419
   Biowin6 (MITI Non-Linear Model):   0.9559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9046
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 9.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0075 E-12 cm3/molecule-sec
      Half-Life =     2.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2175
      Log Koc:  3.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.616E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.965  days   
  Kb Half-Life at pH 7:      49.648  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.588 (BCF = 38.76)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.966E+006  hours   (8.19E+004 days)
    Half-Life from Model Lake : 2.144E+007  hours   (8.935E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00905         51.3         1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.268           3.24e+003    0          
     Persistence Time: 772 hr

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