ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 3,4-dimethylbenzoate | C19H16O4

4-Methyl-2-oxo-2H-chromen-7-yl 3,4-dimethylbenzoate

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID730361

More details:






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

3,4-Diméthylbenzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 3,4-dimethylbenzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-3,4-dimethylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethyl-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
4-methyl-2-oxochromen-7-yl 3,4-dimethylbenzoate

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

AN-652/40086465 [DBID]
ZINC00362935 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 263.0±28.5 °C
Index of Refraction: 1.599
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2824.27
ACD/KOC (pH 5.5): 10274.34
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2824.27
ACD/KOC (pH 7.4): 10274.34
Polar Surface Area: 53 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 251.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 3.94E-007 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):  0.7365
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.445E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0585
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6211
   Biowin6 (MITI Non-Linear Model):   0.4750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2894
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4611 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6611
      Log Koc:  3.820 

 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 = 3.063 (BCF = 1155)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+004  hours   (1356 days)
    Half-Life from Model Lake : 3.551E+005  hours   (1.48E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.047           1.55         1000       
   Water     12.1            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  21.9            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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