ChemSpider 2D Image | Ethyl 3,4,5-trimethoxybenzenepropanoate | C14H20O5

Ethyl 3,4,5-trimethoxybenzenepropanoate

  • Molecular FormulaC14H20O5
  • Average mass268.306 Da
  • Monoisotopic mass268.131073 Da
  • ChemSpider ID540988

More details:

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

274-553-3 [EINECS]
3-(3,4,5-Triméthoxyphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
70311-20-5 [RN]
Benzenepropanoic acid, 3,4,5-trimethoxy-, ethyl ester [ACD/Index Name]
Ethyl 3-(3,4,5-trimethoxyphenyl)propanoate [ACD/IUPAC Name]
ETHYL 3-(3,4,5-TRIMETHOXYPHENYL)PROPIONATE
Ethyl 3,4,5-trimethoxybenzenepropanoate
Ethyl-3-(3,4,5-trimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]
2-(3,4,5-trimethoxyphenyl)propanoic acid ethyl ester
2,6-Naphthyridin-1(2H)-one [ACD/Index Name] [ACD/IUPAC Name]
More...

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

ZINC00157300 [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: 351.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 151.8±26.5 °C
Index of Refraction: 1.490
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.40
ACD/KOC (pH 5.5): 473.90
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.40
ACD/KOC (pH 7.4): 473.90
Polar Surface Area: 54 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 247.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  118.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.967E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2444
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8524  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9046
   Biowin6 (MITI Non-Linear Model):   0.9043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9630
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 9.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.0334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6554 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.4
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.282 (BCF = 19.15)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      385.3  hours   (16.05 days)
    Half-Life from Model Lake :       4340  hours   (180.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0659          1.25         1000       
   Water     22.6            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 935 hr

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