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ChemSpider 2D Image | 3077 | C15H14O2

3077

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID54958

More details:



Featured data source



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

101-94-0 [RN]
202-990-1 [EINECS]
3077
4-Methylphenyl phenylacetate [ACD/IUPAC Name]
4-Methylphenylphenylacetat
4-Methylphenyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methylphenyl ester [ACD/Index Name]
MFCD00025983
p-cresyl phenylacetate
Phénylacétate de 4-méthylphényle [French] [ACD/IUPAC Name]
More...

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

959IBY0PDG [DBID]
AI3-17243 [DBID]
AIDS166502 [DBID]
AIDS-166502 [DBID]
FEMA No. 3077 [DBID]
NSC 5981 [DBID]
NSC5981 [DBID]
UNII:959IBY0PDG [DBID]
UNII-959IBY0PDG [DBID]
W307718_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1847 (estimated with error: 47) NIST Spectra mainlib_70746, replib_232869
      1805 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 101940; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1827 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 101940; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1790.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 101940; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1793.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 101940; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 122.3±11.0 °C
Index of Refraction: 1.570
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.23
ACD/KOC (pH 5.5): 2537.11
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.23
ACD/KOC (pH 7.4): 2537.11
Polar Surface Area: 26 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 204.0±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000371 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):  16.59
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -3.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0514
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4424
   Biowin6 (MITI Non-Linear Model):   0.4264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1263
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 7.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  7.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.000575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3986 E-12 cm3/molecule-sec
      Half-Life =     1.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4948
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.463E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.483  days   
  Kb Half-Life at pH 7:      54.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.261 (BCF = 182.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      154.2  hours   (6.424 days)
    Half-Life from Model Lake :       1808  hours   (75.33 days)

 Removal In Wastewater Treatment:
    Total removal:              23.55  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.03  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            34.7         1000       
   Water     16.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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