ChemSpider 2D Image | Methyl 5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoate | C17H18O5

Methyl 5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoate

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID645472

More details:

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

2-Furancarboxylic acid, 5-[[2-methoxy-4-(2-propen-1-yl)phenoxy]methyl]-, methyl ester [ACD/Index Name]
5-[(4-Allyl-2-méthoxyphénoxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoate [ACD/IUPAC Name]
Methyl-5-[(4-allyl-2-methoxyphenoxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
351335-23-4 [RN]
5-[(4-allyl-2-methoxy-phenoxy)methyl]furan-2-carboxylic acid methyl ester
methyl 5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]furan-2-carboxylate
METHYL 5-[2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXYMETHYL]FURAN-2-CARBOXYLATE
METHYL 5-{[2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXY]METHYL}FURAN-2-CARBOXYLATE

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

AJ-292/13162003 [DBID]
EU-0074674 [DBID]
MLS000533496 [DBID]
SMR000140934 [DBID]
ZINC00171915 [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: 429.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.4±28.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.82
    ACD/KOC (pH 5.5): 1255.71
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.82
    ACD/KOC (pH 7.4): 1255.71
    Polar Surface Area: 58 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 263.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  8.299
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0963
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4960
   Biowin6 (MITI Non-Linear Model):   0.3464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3780
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5319 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5048
      Log Koc:  3.703 

 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 = 2.146 (BCF = 140)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.169E+004  hours   (2987 days)
    Half-Life from Model Lake : 7.823E+005  hours   (3.259E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0488          2.07         1000       
   Water     14.8            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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