ChemSpider 2D Image | 4-[5-(Benzyloxy)-2-hydroxyphenyl]-4-methyldihydro-2(3H)-furanone | C18H18O4

4-[5-(Benzyloxy)-2-hydroxyphenyl]-4-methyldihydro-2(3H)-furanone

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID9544906

More details:

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

2(3H)-Furanone, dihydro-4-[2-hydroxy-5-(phenylmethoxy)phenyl]-4-methyl- [ACD/Index Name]
4-[5-(Benzyloxy)-2-hydroxyphenyl]-4-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-[5-(Benzyloxy)-2-hydroxyphenyl]-4-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
4-[5-(Benzyloxy)-2-hydroxyphényl]-4-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 191.6±23.6 °C
Index of Refraction: 1.596
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.35
ACD/KOC (pH 5.5): 623.59
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.21
ACD/KOC (pH 7.4): 621.99
Polar Surface Area: 56 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 242.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 6.34E-008 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):  109.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-012  atm-m3/mole
   Group Method:   4.55E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.306E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.4746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0603
 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):  8.45E-006 Pa (6.34E-008 mm Hg)
  Log Koa (Koawin est  ): 12.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8385 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.949E+004
      Log Koc:  4.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.230 (BCF = 16.97)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.223E+009  hours   (9.261E+007 days)
    Half-Life from Model Lake : 2.425E+010  hours   (1.01E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       6.27e-005       5.48         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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