ChemSpider 2D Image | 2-Oxo-2-phenylethyl 2,4-dihydroxybenzoate | C15H12O5

2-Oxo-2-phenylethyl 2,4-dihydroxybenzoate

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID1265138

More details:

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

2,4-Dihydroxybenzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
2-Oxo-2-phenylethyl 2,4-dihydroxybenzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-2,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
312750-19-9 [RN]
AC1LU67G
AGN-PC-0K6NKP
HMS1421N10
MolPort-000-627-017
Oprea1_327873
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/07445004 [DBID]
IFLab1_003464 [DBID]
ZINC01508648 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 546.5±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 210.5±17.8 °C
    Index of Refraction: 1.632
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 289.31
    ACD/KOC (pH 5.5): 2003.04
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 134.77
    ACD/KOC (pH 7.4): 933.06
    Polar Surface Area: 84 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 200.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
    Subcooled liquid VP: 9.19E-008 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):  198.3
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1615.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-013  atm-m3/mole
   Group Method:   1.77E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1587
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6073
   Biowin6 (MITI Non-Linear Model):   0.5776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2582
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.23E-005 Pa (9.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3233 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1440
      Log Koc:  3.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.938E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.720  days   
  Kb Half-Life at pH 7:       2.210  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.743 (BCF = 5.529)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+009  hours   (9.025E+007 days)
    Half-Life from Model Lake : 2.363E+010  hours   (9.846E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       9.95e-005       1.37         1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 773 hr

    Click to predict properties on the Chemicalize site


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