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ChemSpider 2D Image | 7-Hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one | C17H14O4

7-Hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID4539704

More details:






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

2H-1-Benzopyran-2-one, 7-hydroxy-4-(4-methoxyphenyl)-8-methyl- [ACD/Index Name]
7-Hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-4-(4-méthoxyphényl)-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
370583-62-3 [RN]
7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one
7-hydroxy-4-(4-methoxyphenyl)-8-methyl-coumarin
C17H14O4
MFCD02222114 [MDL number]
NS-04652

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

ZINC00091048 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 183.1±22.2 °C
Index of Refraction: 1.630
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.81
ACD/KOC (pH 5.5): 3322.30
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 501.35
ACD/KOC (pH 7.4): 2853.08
Polar Surface Area: 56 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 218.0±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 7.48E-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):  340.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0897
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5729
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  9.97E-006 Pa (7.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3510 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+004
      Log Koc:  4.040 

 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 = 1.319 (BCF = 20.86)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.662E+008  hours   (1.943E+007 days)
    Half-Life from Model Lake : 5.086E+009  hours   (2.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000264        0.786        1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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