ChemSpider 2D Image | 1-(4-Methylphenyl)-1-oxo-2-propanyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate | C21H18O6

1-(4-Methylphenyl)-1-oxo-2-propanyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID2195721

More details:

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

1-(4-Methylphenyl)-1-oxo-2-propanyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
1-(4-Methylphenyl)-1-oxo-2-propanyl-8-methoxy-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxylic acid, 8-methoxy-2-oxo-, 1-methyl-2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
8-Méthoxy-2-oxo-2H-chromène-3-carboxylate de 1-(4-méthylphényl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-(4-methylphenyl)-1-oxopropan-2-yl 8-methoxy-2-oxo-2H-chromene-3-carboxylate
1-(4-METHYLPHENYL)-1-OXOPROPAN-2-YL 8-METHOXY-2-OXOCHROMENE-3-CARBOXYLATE
1-methyl-2-(4-methylphenyl)-2-oxoethyl 8-methoxy-2-oxo-2H-chromene-3-carboxylate
2-keto-8-methoxy-chromene-3-carboxylic acid [2-keto-1-methyl-2-(p-tolyl)ethyl] ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 248.6±30.2 °C
Index of Refraction: 1.590
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.35
ACD/KOC (pH 5.5): 1890.49
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 265.35
ACD/KOC (pH 7.4): 1890.49
Polar Surface Area: 79 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 285.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  13.61
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.040E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1149
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6779
   Biowin6 (MITI Non-Linear Model):   0.5283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4724
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  7.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9593 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  943
      Log Koc:  2.975 

 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 = 0.767 (BCF = 5.852)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+009  hours   (5.487E+007 days)
    Half-Life from Model Lake : 1.437E+010  hours   (5.986E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000391        4.79         1000       
   Water     12.9            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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