ChemSpider 2D Image | 7-Methoxy-3-(4-methoxyphenyl)-4-methylcoumarin | C18H16O4

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

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID600366

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

2H-1-Benzopyran-2-one, 7-methoxy-3-(4-methoxyphenyl)-4-methyl- [ACD/Index Name]
7-Methoxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one
7-Methoxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-3-(4-méthoxyphényl)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Methoxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
7-Methoxy-3-(4-methoxyphenyl)-4-methylcoumarin
T66 BOVJ DR DO1& E1 IO1 [WLN]
5217-88-9 [RN]
7-Methoxy-3-(4???-methoxyphenyl)-4-methylcoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00058066 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 211.5±28.8 °C
Index of Refraction: 1.586
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 914.77
ACD/KOC (pH 5.5): 4584.65
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 914.77
ACD/KOC (pH 7.4): 4584.65
Polar Surface Area: 45 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 245.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  5.088
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.4905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4572
 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):  0.000121 Pa (9.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3630 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 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
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4818
      Log Koc:  3.683 

 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 = 2.369 (BCF = 234)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.894E+005  hours   (2.456E+004 days)
    Half-Life from Model Lake :  6.43E+006  hours   (2.679E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00552         0.159        1000       
   Water     15.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  3.65            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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