ChemSpider 2D Image | 2-(2-Naphthyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate | C20H16O5

2-(2-Naphthyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID2208042

More details:

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

2-(2-Naphthyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
2-(2-Naphthyl)-2-oxoethyl-4,6-dimethyl-2-oxo-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, 2-(2-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
4,6-Diméthyl-2-oxo-2H-pyrane-5-carboxylate de 2-(2-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
(2-naphthalen-2-yl-2-oxoethyl) 2,4-dimethyl-6-oxopyran-3-carboxylate
2-(2-naphthyl)-2-oxoethyl 4,6-dimethyl-2-oxopyran-5-carboxylate
2-(naphthalen-2-yl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid 2-naphthalen-2-yl-2-oxo-ethyl ester
516468-77-2 [RN]

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

MLS000594017 [DBID]
SMR000143076 [DBID]
ZINC04906933 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 238.6±26.0 °C
    Index of Refraction: 1.617
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.66
    ACD/KOC (pH 5.5): 1452.78
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.66
    ACD/KOC (pH 7.4): 1452.78
    Polar Surface Area: 70 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 262.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  58.91
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6307
   Biowin6 (MITI Non-Linear Model):   0.4699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0868
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9957 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.292 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640
      Log Koc:  2.806 

 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 = 0.357 (BCF = 2.275)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+007  hours   (4.302E+005 days)
    Half-Life from Model Lake : 1.126E+008  hours   (4.693E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.013           0.398        1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement