ChemSpider 2D Image | Ethyl 3,4-bis(2-methoxyethoxy)benzoate | C15H22O6

Ethyl 3,4-bis(2-methoxyethoxy)benzoate

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID2087423

More details:

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

183322-16-9 [RN]
1O2OR CVO2 FO2O1 [WLN]
3,4-Bis(2-méthoxyéthoxy)benzoate d'éthyle [French] [ACD/IUPAC Name]
605-991-9 [EINECS]
Benzoic acid, 3,4-bis(2-methoxyethoxy)-, ethyl ester [ACD/Index Name]
Ethyl 3,4-bis(2-methoxyethoxy)benzoate [ACD/IUPAC Name]
Ethyl-3,4-bis(2-methoxyethoxy)benzoat [German] [ACD/IUPAC Name]
[183322-16-9] [RN]
3,4-Bis(2-methoxyethoxy)benzoic acid ethyl ester
MFCD01935284 [MDL number]

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

ZINC04324147 [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: 401.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 175.5±28.8 °C
    Index of Refraction: 1.489
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.05
    ACD/KOC (pH 5.5): 168.42
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.05
    ACD/KOC (pH 7.4): 168.42
    Polar Surface Area: 63 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 270.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-006  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  776.2
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1239.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-011  atm-m3/mole
   Group Method:   7.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3488
   Biowin2 (Non-Linear Model)     :   0.6200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8347
   Biowin6 (MITI Non-Linear Model):   0.7952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0076 Pa (5.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3652 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.919E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.145  years  
  Kb Half-Life at pH 7:      11.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.390 (BCF = 2.454)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.368E+007  hours   (5.702E+005 days)
    Half-Life from Model Lake : 1.493E+008  hours   (6.22E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00088         6.87         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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