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Search term: 52249-86-2 (Found by synonym)
ChemSpider 2D Image | 1-[2-(Benzyloxy)-4-methoxyphenyl]ethanone | C16H16O3

1-[2-(Benzyloxy)-4-methoxyphenyl]ethanone

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID2080247

More details:

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

1-[2-(benzyloxy)-4-methoxyphenyl]ethan-1-one
1-[2-(Benzyloxy)-4-methoxyphenyl]ethanon [German] [ACD/IUPAC Name]
1-[2-(Benzyloxy)-4-methoxyphenyl]ethanone [ACD/IUPAC Name]
1-[2-(Benzyloxy)-4-méthoxyphényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-methoxy-2-(phenylmethoxy)phenyl]- [ACD/Index Name]
[52249-86-2] [RN]
1-(2-(Benzyloxy)-4-methoxyphenyl)ethanone
1-2-(Benzyloxy)-4-methoxyphenylethan-1-one
52249-86-2 [RN]
MFCD00100517

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

Maybridge1_001994 [DBID]
ZINC00133041 [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: 415.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 196.7±11.0 °C
    Index of Refraction: 1.559
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 421.47
    ACD/KOC (pH 5.5): 2632.77
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 421.47
    ACD/KOC (pH 7.4): 2632.77
    Polar Surface Area: 36 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 229.7±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-006  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  20.56
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   9.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0243
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4687
   Biowin6 (MITI Non-Linear Model):   0.3730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.00825 Pa (6.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  0.00752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6290 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  961.1
      Log Koc:  2.983 

 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 = 1.188 (BCF = 15.43)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.008E+004  hours   (420 days)
    Half-Life from Model Lake : 1.101E+005  hours   (4588 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0514          1.24         1000       
   Water     17.6            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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