ChemSpider 2D Image | Ethyl 3,4,5-triethoxybenzoate | C15H22O5

Ethyl 3,4,5-triethoxybenzoate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID292581

More details:

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

3,4,5-Triéthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-triethoxy-, ethyl ester [ACD/Index Name]
Ethyl 3,4,5-triethoxybenzoate [ACD/IUPAC Name]
Ethyl-3,4,5-triethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triethoxybenzoic acid ethyl ester
31374-71-7 [RN]
BENZOIC ACID 3,4,5-TRIETHOXY-,ETHYL ESTER
ETHYL-3,4,5-TRIETHOXYBENZOATE

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

NSC317616 [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: 341.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 145.5±18.8 °C
Index of Refraction: 1.489
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.72
ACD/KOC (pH 5.5): 1418.94
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.72
ACD/KOC (pH 7.4): 1418.94
Polar Surface Area: 54 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 265.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  23.45
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1830
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0173
   Biowin6 (MITI Non-Linear Model):   0.9440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1368
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 9.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.000537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5458 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1482
      Log Koc:  3.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.112E-002  L/mol-sec
  Kb Half-Life at pH 8:     257.800  days   
  Kb Half-Life at pH 7:       7.058  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.844 (BCF = 69.79)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.27  hours   (1.344 days)
    Half-Life from Model Lake :      492.9  hours   (20.54 days)

 Removal In Wastewater Treatment:
    Total removal:              10.73  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.99  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           3.86         1000       
   Water     16.7            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.757           8.1e+003     0          
     Persistence Time: 998 hr

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