ChemSpider 2D Image | Methyl 5-[(4-acetylphenoxy)methyl]-2-furoate | C15H14O5

Methyl 5-[(4-acetylphenoxy)methyl]-2-furoate

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID3404447

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

2-Furancarboxylic acid, 5-[(4-acetylphenoxy)methyl]-, methyl ester [ACD/Index Name]
5-[(4-Acétylphénoxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
832739-13-6 [RN]
METHYL 5-(4-ACETYLPHENOXYMETHYL)FURAN-2-CARBOXYLATE
Methyl 5-[(4-acetylphenoxy)methyl]-2-furancarboxylate
Methyl 5-[(4-acetylphenoxy)methyl]-2-furoate [ACD/IUPAC Name]
methyl 5-[(4-acetylphenoxy)methyl]furan-2-carboxylate
Methyl-5-[(4-acetylphenoxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
2-furancarboxylic acid, 5-[(4-acetylphenoxy)methyl], methyl ester
5-(4-Acetyl-phenoxymethyl)-furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534321 [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: 424.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.6±27.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.82
    ACD/KOC (pH 5.5): 726.98
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.82
    ACD/KOC (pH 7.4): 726.98
    Polar Surface Area: 66 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 226.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-006  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  148.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5473
   Biowin6 (MITI Non-Linear Model):   0.4613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0550
 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):  0.00607 Pa (4.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000495 
       Octanol/air (Koa) model:  0.00525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9521 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  336
      Log Koc:  2.526 

 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 = 0.323 (BCF = 2.104)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+006  hours   (1.342E+005 days)
    Half-Life from Model Lake : 3.514E+007  hours   (1.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00256         4.43         1000       
   Water     16.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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