ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-2-oxoethyl 5-methyl-2-furoate | C16H16O6

2-(3,4-Dimethoxyphenyl)-2-oxoethyl 5-methyl-2-furoate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID1578664

More details:

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

2-(3,4-Dimethoxyphenyl)-2-oxoethyl 5-methyl-2-furoate [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-2-oxoethyl-5-methyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-methyl-, 2-(3,4-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
5-Méthyl-2-furoate de 2-(3,4-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(3,4-dimethoxyphenyl)-2-oxoethyl 5-methylfuran-2-carboxylate
749868-60-8 [RN]

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

ZINC02643168 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.66
ACD/KOC (pH 5.5): 626.07
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.66
ACD/KOC (pH 7.4): 626.07
Polar Surface Area: 75 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 250.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  234.4
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1022
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7916
   Biowin6 (MITI Non-Linear Model):   0.7392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0100
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.00455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0513 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.2
      Log Koc:  2.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.636E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.904  days   
  Kb Half-Life at pH 7:      49.044  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.013 (BCF = 0.9713)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.106E+006  hours   (3.377E+005 days)
    Half-Life from Model Lake : 8.843E+007  hours   (3.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00131         4.75         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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