ChemSpider 2D Image | Methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate | C21H26O6

Methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID1390168

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

2-Furancarboxylic acid, 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-, methyl ester [ACD/Index Name]
4-[2-(5-Hexyl-2,4-dihydroxyphényl)-2-oxoéthyl]-5-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate [ACD/IUPAC Name]
69542-70-7 [RN]
AC1LWY5C
AGN-PC-0K8XOJ
MCULE-2310257602
methyl 4-(2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl)-5-methylfuran-2-carboxylate
methyl 4-[2-(5-hexyl-2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
MolPort-002-509-920
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02105841 [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: 552.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 287.7±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9746.17
    ACD/KOC (pH 5.5): 24888.84
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 6471.22
    ACD/KOC (pH 7.4): 16525.58
    Polar Surface Area: 97 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 314.3±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-012  (Modified Grain method)
    Subcooled liquid VP: 7.29E-010 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):  0.2245
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2544
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3413
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4971
 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):  9.72E-008 Pa (7.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.9 
       Octanol/air (Koa) model:  8.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.0382 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.094E+004
      Log Koc:  4.908 

 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 = 2.853 (BCF = 713)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.246E+009  hours   (1.353E+008 days)
    Half-Life from Model Lake : 3.541E+010  hours   (1.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00242         1.23         1000       
   Water     4.52            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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