ChemSpider 2D Image | Benzophenone, 2,4-dihydroxy-4'-methyl | C14H12O3

Benzophenone, 2,4-dihydroxy-4'-methyl

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID454444

More details:

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

(2,4-Dihydroxyphenyl)(4-methylphenyl)methanon [German] [ACD/IUPAC Name]
(2,4-Dihydroxyphenyl)(4-methylphenyl)methanone [ACD/IUPAC Name]
(2,4-Dihydroxyphényl)(4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
254-920-4 [EINECS]
40444-43-7 [RN]
Benzophenone, 2,4-dihydroxy-4'-methyl
Methanone, (2,4-dihydroxyphenyl)(4-methylphenyl)- [ACD/Index Name]
(2,4-DIHYDROXYPHENYL)-(4-METHYLPHENYL)METHANONE
(2,4-Dihydroxy-phenyl)-p-tolyl-methanone
2,4-Dihydroxy-4//'-methylbenzophenone
More...

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

AE-562/12222651 [DBID]
ZINC00345841 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.7±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.6±16.6 °C
    Index of Refraction: 1.634
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 406.55
    ACD/KOC (pH 5.5): 2554.43
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 180.82
    ACD/KOC (pH 7.4): 1136.10
    Polar Surface Area: 58 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 180.7±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  118.7
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8408.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9320
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3783
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4341
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4160 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4673
      Log Koc:  3.670 

 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 = 1.163 (BCF = 14.57)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+007  hours   (1.262E+006 days)
    Half-Life from Model Lake : 3.305E+008  hours   (1.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000411        1.28         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.863           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement