ChemSpider 2D Image | 1-(5-BENZYLOXY-2-METHYL-BENZOFURAN-3-YL)-ETHANONE | C18H16O3

1-(5-BENZYLOXY-2-METHYL-BENZOFURAN-3-YL)-ETHANONE

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID757408

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

1-(5-BENZYLOXY-2-METHYL-BENZOFURAN-3-YL)-ETHANONE
1-[5-(BENZYLOXY)-2-METHYL-1-BENZOFURAN-3-YL]ETHAN-1-ONE
1-[5-(Benzyloxy)-2-methyl-1-benzofuran-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[5-(Benzyloxy)-2-methyl-1-benzofuran-3-yl]ethanone [ACD/IUPAC Name]
1-[5-(Benzyloxy)-2-méthyl-1-benzofuran-3-yl]éthanone [French] [ACD/IUPAC Name]
309935-98-6 [RN]
Ethanone, 1-[2-methyl-5-(phenylmethoxy)-3-benzofuranyl]- [ACD/Index Name]
1-(2-methyl-5-phenylmethoxy-1-benzofuran-3-yl)ethanone
1-(5-(Benzyloxy)-2-methylbenzofuran-3-yl)ethanone
1-(5-benzoxy-2-methyl-benzofuran-3-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01454237 [DBID]
ZINC00431778 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.0±27.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 887.60
    ACD/KOC (pH 5.5): 4486.78
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 887.60
    ACD/KOC (pH 7.4): 4486.78
    Polar Surface Area: 39 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 238.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-007  (Modified Grain method)
    Subcooled liquid VP: 7.22E-006 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):  2.054
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9356
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.0955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3817
 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):  0.000963 Pa (7.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.0433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5328 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.344E+004
      Log Koc:  4.128 

 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 = 1.968 (BCF = 92.81)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+005  hours   (8104 days)
    Half-Life from Model Lake : 2.122E+006  hours   (8.842E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.025           1.85         1000       
   Water     11.6            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  9.99            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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