ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate | C16H13NO7

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

  • Molecular FormulaC16H13NO7
  • Average mass331.277 Da
  • Monoisotopic mass331.069214 Da
  • ChemSpider ID688631

More details:

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

2-(4-Nitrophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate [ACD/IUPAC Name]
2-(4-Nitrophenyl)-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-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
4,6-Diméthyl-2-oxo-2H-pyrane-5-carboxylate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester

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

ZINC00285463 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 227.8±29.3 °C
Index of Refraction: 1.586
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.79
ACD/KOC (pH 5.5): 356.41
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.79
ACD/KOC (pH 7.4): 356.41
Polar Surface Area: 115 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 239.9±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-010  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  371.9
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.717E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -9.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0146
 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):  8.97E-006 Pa (6.73E-008 mm Hg)
  Log Koa (Koawin est  ): 10.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4606 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.8
      Log Koc:  2.130 

 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 = -0.689 (BCF = 0.2047)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+008  hours   (1.055E+007 days)
    Half-Life from Model Lake : 2.761E+009  hours   (1.151E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000987        0.721        1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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