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Search term: 120-33-2 (Found by approved synonym)
ChemSpider 2D Image | Ethyl m-toluate | C10H12O2

Ethyl m-toluate

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID60465

More details:

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

120-33-2 [RN]
204-386-3 [EINECS]
3-Méthylbenzoate d'éthyle [French] [ACD/IUPAC Name]
3-methylbenzoic acid ethyl ester
Benzoic acid, 3-methyl-, ethyl ester [ACD/Index Name]
Ethyl 3-methylbenzoate [ACD/IUPAC Name]
Ethyl m-methylbenzoate
Ethyl m-toluate
Ethyl-3-methylbenzoat [German] [ACD/IUPAC Name]
ETHYL-M-METHYL BENZOATE
More...

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

253057_ALDRICH [DBID]
AI3-30145 [DBID]
NSC20009 [DBID]
ZINC00407118 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23925
  • Gas Chromatography

    • Retention Index (Kovats):

      1273 (estimated with error: 47) NIST Spectra mainlib_342981, replib_107514, replib_239250, replib_292353

    • Retention Index (Normal Alkane):

      1246 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 120332; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

    • Retention Index (Linear):

      1294.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 120332; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 234.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.67
ACD/KOC (pH 5.5): 1144.81
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.67
ACD/KOC (pH 7.4): 1144.81
Polar Surface Area: 26 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0634  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  234 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233.3
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-005  atm-m3/mole
   Group Method:   2.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.872E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8982
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6915
   Biowin6 (MITI Non-Linear Model):   0.8128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2009
 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):  8.03 Pa (0.0602 mm Hg)
  Log Koa (Koawin est  ): 5.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  8.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9481 E-12 cm3/molecule-sec
      Half-Life =     3.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.825E-002  L/mol-sec
  Kb Half-Life at pH 8:     283.976  days   
  Kb Half-Life at pH 7:       7.775  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.507 (BCF = 32.16)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.94  hours   (1.248 days)
    Half-Life from Model Lake :      434.1  hours   (18.09 days)

 Removal In Wastewater Treatment:
    Total removal:               6.06  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.57  percent
    Total to Air:                1.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.28            87.1         1000       
   Water     24.1            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.317           3.24e+003    0          
     Persistence Time: 463 hr

Click to predict properties on the Chemicalize site


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