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Search term: AORIUCNKPVHMTN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | METHYLDIPHENYLACETATE | C15H14O2

METHYLDIPHENYLACETATE

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID69465

More details:






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

222-431-5 [EINECS]
3469-00-9 [RN]
Acetic acid, diphenyl-, methyl ester
Benzeneacetic acid, α-phenyl-, methyl ester
Benzeneacetic acid, α-phenyl-, methyl ester [ACD/Index Name]
Diphénylacétate de méthyle [French] [ACD/IUPAC Name]
Diphenylacetic acid methyl ester
Methyl diphenylacetate [ACD/IUPAC Name]
Methyl-diphenylacetat [German] [ACD/IUPAC Name]
METHYLDIPHENYLACETATE
More...

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

4H8021R61U [DBID]
386359_ALDRICH [DBID]
AG-205/01770004 [DBID]
BIM-0020402.P001 [DBID]
CBMicro_020304 [DBID]
CCRIS 4693 [DBID]
NSC120416 [DBID]
NSC27912 [DBID]
UNII:4H8021R61U [DBID]
UNII-4H8021R61U [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36104]
    • Safety:

      20/21/22 Novochemy [NC-36104]
      20/21/36/37/39 Novochemy [NC-36104]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24694
      GHS07; GHS09 Novochemy [NC-36104]
      H332; H403 Novochemy [NC-36104]
      P301+P310; P337+P313 Novochemy [NC-36104]
      Warning Novochemy [NC-36104]
      Xn Novochemy [NC-36104]
  • Gas Chromatography
    • Retention Index (Kovats):

      1769 (estimated with error: 47) NIST Spectra mainlib_241126, replib_217182, replib_61883
      1775 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 8 m; Column type: Capillary; Start T: 200 C; CAS no: 3469009; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.17 um; Data type: Kovats RI; Authors: Sojak, L.; Perjessy, A.; Kubinec, R.; Giumanini, A.G., CGC-FTIR characterization of mononitro and dinitro isomers from nitration mixtures of methyl arylacetates, Chem. Pap., 52(1), 1998, 34-40.) NIST Spectra nist ri
    • Retention Index (Linear):

      1740 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 3469009; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) 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: 321.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 131.1±17.6 °C
Index of Refraction: 1.560
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.09
ACD/KOC (pH 5.5): 2846.74
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.09
ACD/KOC (pH 7.4): 2846.74
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 206.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000211  (Modified Grain method)
    Subcooled liquid VP: 0.000565 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):  21.41
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1249
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.4807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3291
 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):  0.0753 Pa (0.000565 mm Hg)
  Log Koa (Koawin est  ): 8.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0709 E-12 cm3/molecule-sec
      Half-Life =     1.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5514
      Log Koc:  3.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.098E-002  L/mol-sec
  Kb Half-Life at pH 8:     195.741  days   
  Kb Half-Life at pH 7:       5.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.161 (BCF = 144.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      774.1  hours   (32.25 days)
    Half-Life from Model Lake :       8571  hours   (357.1 days)

 Removal In Wastewater Treatment:
    Total removal:              19.13  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            25.5         1000       
   Water     23.3            360          1000       
   Soil      73.3            720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 495 hr




                    

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