ChemSpider 2D Image | MFCD00157315 | C10H12O2

MFCD00157315

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID453371

More details:






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

20279-29-2 [RN]
2-Méthylpropanoate de phényle [French] [ACD/IUPAC Name]
Isobutyric acid, phenyl ester
MFCD00157315
Phenyl 2-methylpropanoate [ACD/IUPAC Name]
phenyl 2-methylpropanoate|PHENYL ISOBUTYRATE
Phenyl Isobutyrate
Phenyl-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, phenyl ester [ACD/Index Name]
[20279-29-2]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1195 (estimated with error: 47) NIST Spectra mainlib_237726, replib_293736
      1293 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 20279292; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 88.6±7.7 °C
Index of Refraction: 1.495
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.41
ACD/KOC (pH 5.5): 491.52
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.41
ACD/KOC (pH 7.4): 491.52
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 160.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  481.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.7 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-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5586
   Biowin6 (MITI Non-Linear Model):   0.6838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 4.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  1.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9469 E-12 cm3/molecule-sec
      Half-Life =     3.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.724E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.982  days   
  Kb Half-Life at pH 7:     169.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.224 (BCF = 16.74)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.889  hours
    Half-Life from Model Lake :      193.5  hours   (8.063 days)

 Removal In Wastewater Treatment:
    Total removal:               8.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:                5.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.11            87.1         1000       
   Water     24.1            360          1000       
   Soil      69.6            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 405 hr




                    

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