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ChemSpider 2D Image | Methyl 6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-2H-pyran-5-carboxylate | C16H15NO5

Methyl 6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID2044906

More details:






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

2H-Pyran-5-carboxylic acid, 6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-, methyl ester [ACD/Index Name]
6-Méthyl-3-[(4-méthylbenzoyl)amino]-2-oxo-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-6-methyl-3-[(4-methylbenzoyl)amino]-2-oxo-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
339009-31-3 [RN]
METHYL 2-METHYL-5-(4-METHYLBENZAMIDO)-6-OXOPYRAN-3-CARBOXYLATE
methyl 6-methyl-3-(4-methylbenzamido)-2-oxo-2H-pyran-5-carboxylate
methylmethylmethylbenzoylaminooxopyrancarboxylate
MFCD00139849 [MDL number]

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

ZINC00169901 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 102.08
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 101.80
Polar Surface Area: 82 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 232.0±5.0 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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  2162
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2372.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2173
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6847  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7112
   Biowin6 (MITI Non-Linear Model):   0.6132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3742
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5773 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.3
      Log Koc:  2.221 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.641E+008  hours   (1.934E+007 days)
    Half-Life from Model Lake : 5.062E+009  hours   (2.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00153         3.18         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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