ChemSpider 2D Image | 4-(4-Methoxyphenyl)-8-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one | C24H19NO6

4-(4-Methoxyphenyl)-8-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID1425653

More details:

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

2H-1-Benzopyran-2-one, 4-(4-methoxyphenyl)-8-methyl-7-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
4-(4-Methoxyphenyl)-8-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-8-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-8-méthyl-7-[(4-nitrobenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(4-Methoxy-phenyl)-8-methyl-7-(4-nitro-benzyloxy)-chromen-2-one
4-(4-methoxyphenyl)-8-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
797799-44-1 [RN]
MFCD03668602

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

ZINC02196616 [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: 624.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 251.6±33.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4321.12
    ACD/KOC (pH 5.5): 13930.06
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4321.12
    ACD/KOC (pH 7.4): 13930.06
    Polar Surface Area: 91 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 316.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-010 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):  0.09249
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.184E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0563  (months      )
   Biowin4 (Primary Survey Model) :   3.4518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0915
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3366
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4606 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 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
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.235E+005
      Log Koc:  5.349 

 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 = 2.926 (BCF = 843.5)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.407E+010  hours   (1.42E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00651         0.806        1000       
   Water     8.36            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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