ChemSpider 2D Image | Triethyl 3-acetyl-1,3,5-pentanetricarboxylate | C16H26O7

Triethyl 3-acetyl-1,3,5-pentanetricarboxylate

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID2056400

More details:

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

1,3,5-Pentanetricarboxylic acid, 3-acetyl-, triethyl ester [ACD/Index Name]
3-Acétyl-1,3,5-pentanetricarboxylate de triéthyle [French] [ACD/IUPAC Name]
Triethyl 3-acetyl-1,3,5-pentanetricarboxylate [ACD/IUPAC Name]
Triethyl-3-acetyl-1,3,5-pentantricarboxylat [German] [ACD/IUPAC Name]
1,3,5-TRIETHYL 3-ACETYLPENTANE-1,3,5-TRICARBOXYLATE
72948-75-5 [RN]
MFCD00101925 [MDL number]
triethyl 3-acetylpentane-1,3,5-tricarboxylate
TRIETHYL3-ACETYLPENTANE-1,3,5-TRICARBOXYLATE

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

ZINC04277199 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 409.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 176.7±28.8 °C
Index of Refraction: 1.455
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.70
ACD/KOC (pH 5.5): 467.72
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.70
ACD/KOC (pH 7.4): 467.72
Polar Surface Area: 96 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 300.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-005  (Modified Grain method)
    Subcooled liquid VP: 7.3E-005 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):  279.6
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  852.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2934
   Biowin6 (MITI Non-Linear Model):   0.9905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00973 Pa (7.3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7601 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.9
      Log Koc:  2.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.312E-001  L/mol-sec
  Kb Half-Life at pH 8:      61.159  days   
  Kb Half-Life at pH 7:       1.674  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.619 (BCF = 4.162)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+008  hours   (9.124E+006 days)
    Half-Life from Model Lake : 2.389E+009  hours   (9.953E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.25e-005       17.4         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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