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ChemSpider 2D Image | 4'-Benzyloxy-2'-hydroxyacetophenone | C15H14O3

4'-Benzyloxy-2'-hydroxyacetophenone

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID273428

More details:






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

1-[4-(Benzyloxy)-2-hydroxyphenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-hydroxyphenyl]ethanone [ACD/IUPAC Name]
1-[4-(Benzyloxy)-2-hydroxyphényl]éthanone [French] [ACD/IUPAC Name]
29682-12-0 [RN]
4'-Benzyloxy-2'-hydroxyacetophenone
Ethanone, 1-[2-hydroxy-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
MFCD00054612 [MDL number]
[29682-12-0]
1-(2-hydroxy-4-phenylmethoxy-phenyl)ethanone
1-(2-HYDROXY-4-PHENYLMETHOXYPHENYL)ETHANONE
More...

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

CCRIS 4693 [DBID]
NSC211460 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23249] , [NC-35633]
    • Safety:

      20/21/22 Novochemy [NC-23249] , [NC-35633]
      20/21/36/37/39 Novochemy [NC-23249] , [NC-35633]
      GHS07; GHS09 Novochemy [NC-23249] , [NC-35633]
      H332; H403 Novochemy [NC-23249] , [NC-35633]
      P301+P310; P337+P313 Novochemy [NC-23249] , [NC-35633]
      R22 Novochemy [NC-35633]
      R52/53 Novochemy [NC-23249]
      Warning Novochemy [NC-23249] , [NC-35633]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 157.1±18.1 °C
Index of Refraction: 1.595
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 637.02
ACD/KOC (pH 5.5): 3538.43
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 634.45
ACD/KOC (pH 7.4): 3524.15
Polar Surface Area: 47 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 204.1±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-007  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  61.13
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-009  atm-m3/mole
   Group Method:   1.41E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.2753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0708
 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):  0.00106 Pa (7.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.00562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0931 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9394 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): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2187
      Log Koc:  3.340 

 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 = 1.355 (BCF = 22.62)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+005  hours   (6184 days)
    Half-Life from Model Lake : 1.619E+006  hours   (6.747E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.026           1.25         1000       
   Water     14.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.91            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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