ChemSpider 2D Image | 7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin | C17H14O4

7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID4512919

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-3-(4-methoxyphenyl)-4-methyl- [ACD/Index Name]
5219-16-9 [RN]
7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one
7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphényl)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin
7-Hydroxy-3-(4???-methoxyphenyl)-4-methylcoumarin
7-Hydroxy-3(4?-methoxyphenyl)-4-methylcoumarin
7-Hydroxy-3-(4?-methoxyphenyl)-4-methylcoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15052 [DBID]
NCIOpen2_004320 [DBID]
NSC82440 [DBID]
ZINC00058060 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 188.7±23.6 °C
Index of Refraction: 1.623
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 444.86
ACD/KOC (pH 5.5): 2733.60
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 343.22
ACD/KOC (pH 7.4): 2109.02
Polar Surface Area: 56 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 219.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  70.27
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0351
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5338
   Biowin6 (MITI Non-Linear Model):   0.3806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4395
 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):  1.06E-005 Pa (7.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1374 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.934 (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 = 1.937 (BCF = 86.52)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+008  hours   (1.366E+007 days)
    Half-Life from Model Lake : 3.577E+009  hours   (1.49E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000314        0.158        1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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