ChemSpider 2D Image | 1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethanone | C16H16O3

1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethanone

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID643317

More details:

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

1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethanone [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-hydroxy-3-méthylphényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2-hydroxy-3-methyl-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
1-(2-hydroxy-3-methyl-4-phenylmethoxyphenyl)ethanone
1-(4-(Benzyloxy)-2-hydroxy-3-methylphenyl)ethanone
1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one
1-[4-(Benzyl-Oxy)-2-Hydroxy-3-Methylphenyl]Ethan-1-One
1-acetyl-2-hydroxy-3-methyl-4-(phenylmethoxy)benzene
4-(benzyloxy)-2-hydroxy-3-methylacetophenone
More...

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

MFCD00010752 [DBID]
298840_ALDRICH [DBID]
CCRIS 4693 [DBID]
MLS000439007 [DBID]
SMR000113018 [DBID]
ZINC00156052 [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: 422.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 156.3±20.8 °C
Index of Refraction: 1.588
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1285.38
ACD/KOC (pH 5.5): 5848.44
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1283.03
ACD/KOC (pH 7.4): 5837.76
Polar Surface Area: 47 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 220.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  17.43
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-009  atm-m3/mole
   Group Method:   1.51E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0628
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3705
   Biowin6 (MITI Non-Linear Model):   0.2340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2056
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 10.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.0181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0754 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3691
      Log Koc:  3.567 

 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 = 1.776 (BCF = 59.69)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+005  hours   (5769 days)
    Half-Life from Model Lake : 1.511E+006  hours   (6.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0272          1.25         1000       
   Water     13.4            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  6.52            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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