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Search term: 100117-62-2 (Found by synonym)
ChemSpider 2D Image | Ethyl 3,5-dimethylbenzoylformate | C12H14O3

Ethyl 3,5-dimethylbenzoylformate

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID2039586

More details:

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

(3,5-Diméthylphényl)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
2OVVR C1 E1 [WLN]
3,5-Dimethylbenzoylformic acid ethyl ester
Benzeneacetic acid, 3,5-dimethyl-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl (3,5-dimethylphenyl)(oxo)acetate [ACD/IUPAC Name]
Ethyl 3,5-dimethylbenzoylformate
Ethyl-(3,5-dimethylphenyl)(oxo)acetat [German] [ACD/IUPAC Name]
MFCD01311166 [MDL number]
(3,5-dimethylphenyl)oxoacetic acid ethyl ester
100117-62-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02574394 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 322.8±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 145.4±22.0 °C
    Index of Refraction: 1.512
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.12
    ACD/KOC (pH 5.5): 851.80
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.12
    ACD/KOC (pH 7.4): 851.80
    Polar Surface Area: 43 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 190.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000621  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  96.04
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9329
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5997
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0755
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 8.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.00258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5349 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.74
      Log Koc:  1.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.668 (BCF = 46.57)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3772  hours   (157.2 days)
    Half-Life from Model Lake : 4.127E+004  hours   (1720 days)

 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.637           34.1         1000       
   Water     16.7            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.454           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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