ChemSpider 2D Image | Ethyl 3,4,5-trimethoxybenzoate | C12H16O5

Ethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC12H16O5
  • Average mass240.252 Da
  • Monoisotopic mass240.099777 Da
  • ChemSpider ID201389

More details:

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

3,4,5-Triméthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
6178-44-5 [RN]
Benzoic acid, 3,4,5-trimethoxy-, ethyl ester [ACD/Index Name]
Ethyl 3,4,5-trimethoxy benzoate
Ethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
Ethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
[6178-44-5] [RN]
2-amino-4-(4-propan-2-ylphenyl)-3-thiophenecarboxylic acid methyl ester
3,4,5-Trimethoxybenzoic acid ethyl ester
ETHYL-3,4,5-TRIMETHOXY BENZOATE
More...

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

CCRIS 4693 [DBID]
NSC26825 [DBID]
ZINC01634150 [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: 292.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 123.4±18.2 °C
Index of Refraction: 1.493
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.99
ACD/KOC (pH 5.5): 264.33
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.99
ACD/KOC (pH 7.4): 264.33
Polar Surface Area: 54 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 215.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    Subcooled liquid VP: 0.00083 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):  732
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-009  atm-m3/mole
   Group Method:   1.31E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.724E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -6.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2031
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9943
   Biowin6 (MITI Non-Linear Model):   0.9400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0588
 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):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 8.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  4.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5144 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.3
      Log Koc:  2.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.265E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.428  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.709 (BCF = 5.121)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      70.86  hours   (2.952 days)
    Half-Life from Model Lake :        903  hours   (37.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.407           5.08         1000       
   Water     34.6            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 686 hr

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