ChemSpider 2D Image | 4-Methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one | C19H16O4

4-Methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one

  • Molecular FormulaC19H16O4
  • Average mass308.328 Da
  • Monoisotopic mass308.104858 Da
  • ChemSpider ID673975

More details:






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

2H-1-Benzopyran-2-one, 4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]- [ACD/Index Name]
4-Methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-[2-(4-méthylphényl)-2-oxoéthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one

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

BIM-0044821.P001 [DBID]
CBMicro_045059 [DBID]
ZINC00252965 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 230.3±30.2 °C
Index of Refraction: 1.597
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 375.50
ACD/KOC (pH 5.5): 2423.86
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 375.50
ACD/KOC (pH 7.4): 2423.86
Polar Surface Area: 53 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 251.3±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  10.62
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6065
   Biowin6 (MITI Non-Linear Model):   0.4631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3728
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4510 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 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): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1931
      Log Koc:  3.286 

 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 = 1.178 (BCF = 15.05)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+006  hours   (6.394E+004 days)
    Half-Life from Model Lake : 1.674E+007  hours   (6.975E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0183          1.37         1000       
   Water     13.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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