ChemSpider 2D Image | 2-Methylphenyl 3-methyl-1-benzofuran-2-carboxylate | C17H14O3

2-Methylphenyl 3-methyl-1-benzofuran-2-carboxylate

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID1675109

More details:

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

2-Benzofurancarboxylic acid, 3-methyl-, 2-methylphenyl ester [ACD/Index Name]
2-Methylphenyl 3-methyl-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
2-Methylphenyl-3-methyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
3-Méthyl-1-benzofurane-2-carboxylate de 2-méthylphényle [French] [ACD/IUPAC Name]
2-methylphenyl 3-methylbenzo[d]furan-2-carboxylate
3-Methyl-benzofuran-2-carboxylic acid o-tolyl ester
o-tolyl 3-methylbenzofuran-2-carboxylate

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

ZINC02886647 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.3±27.3 °C
Index of Refraction: 1.616
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1471.76
ACD/KOC (pH 5.5): 6443.71
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1471.76
ACD/KOC (pH 7.4): 6443.71
Polar Surface Area: 39 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 222.3±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 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):  3.112
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4123
   Biowin6 (MITI Non-Linear Model):   0.2423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4990
 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):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 8.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.00864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3726 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+004
      Log Koc:  4.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.717 (BCF = 521)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      630.2  hours   (26.26 days)
    Half-Life from Model Lake :       7012  hours   (292.2 days)

 Removal In Wastewater Treatment:
    Total removal:              52.86  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.33  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           5.66         1000       
   Water     15.3            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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