ChemSpider 2D Image | MFCD01035640 | C15H12O4

MFCD01035640

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID496217

More details:

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

2-Oxo-2-phenylethyl salicylate [ACD/IUPAC Name]
2-Oxo-2-phenylethylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
MFCD01035640
Phenacyl salicylate
Salicylate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
2-HYDROXYBENZOIC ACID PHENACYL ESTER
2-Oxo-2-phenylethyl 2-hydroxybenzoate
55153-16-7 [RN]
phenacyl 2-hydroxybenzoate

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

ZINC00437613 [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: 433.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 164.6±16.7 °C
Index of Refraction: 1.606
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 505.17
ACD/KOC (pH 5.5): 2993.75
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 381.72
ACD/KOC (pH 7.4): 2262.12
Polar Surface Area: 64 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  94.91
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.15 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 :   4.29E-009  atm-m3/mole
   Group Method:   1.44E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0505
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5988
   Biowin6 (MITI Non-Linear Model):   0.6003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0821
 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):  0.000452 Pa (3.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00664 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8118 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.8
      Log Koc:  2.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.112 (BCF = 12.95)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+005  hours   (9103 days)
    Half-Life from Model Lake : 2.383E+006  hours   (9.931E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0883          18.6         1000       
   Water     16.7            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.656           3.24e+003    0          
     Persistence Time: 754 hr

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