ChemSpider 2D Image | Methyl 5-[(2,4-dimethylphenoxy)methyl]-2-furoate | C15H16O4

Methyl 5-[(2,4-dimethylphenoxy)methyl]-2-furoate

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID3952101

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

2-Furancarboxylic acid, 5-[(2,4-dimethylphenoxy)methyl]-, methyl ester [ACD/Index Name]
438221-53-5 [RN]
5-[(2,4-Diméthylphénoxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
methyl 5-(2,4-dimethylphenoxymethyl)furan-2-carboxylate
Methyl 5-[(2,4-dimethylphenoxy)methyl]-2-furoate [ACD/IUPAC Name]
methyl 5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxylate
Methyl-5-[(2,4-dimethylphenoxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
5-(2,4-Dimethyl-phenoxymethyl)-furan-2-carboxylic
5-(2,4-Dimethyl-phenoxymethyl)-furan-2-carboxylic acid methyl ester
5-(2,4-Dimethyl-phenoxymethyl)-furan-2-carboxylicacid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02506000 [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: 390.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.1±27.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.58
    ACD/KOC (pH 5.5): 3404.50
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 603.58
    ACD/KOC (pH 7.4): 3404.50
    Polar Surface Area: 49 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 227.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  11.03
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.328E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5455
   Biowin6 (MITI Non-Linear Model):   0.4726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1217
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 8.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8339 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3223
      Log Koc:  3.508 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4701  hours   (195.9 days)
    Half-Life from Model Lake : 5.142E+004  hours   (2142 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           3.62         1000       
   Water     16.9            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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