PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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




                    

Click to predict properties on the Chemicalize site






Advertisement