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ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2-methyl-7-[(4-nitrobenzyl)oxy]-4H-chromen-4-one | C24H19NO6

3-(2-Methoxyphenyl)-2-methyl-7-[(4-nitrobenzyl)oxy]-4H-chromen-4-one

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID1257787

More details:

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

3-(2-Methoxyphenyl)-2-methyl-7-[(4-nitrobenzyl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-methyl-7-[(4-nitrobenzyl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2-méthyl-7-[(4-nitrobenzyl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2-methoxyphenyl)-2-methyl-7-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
3-(2-methoxyphenyl)-2-methyl-7-((4-nitrobenzyl)oxy)-4H-chromen-4-one
3-(2-METHOXYPHENYL)-2-METHYL-7-[(4-NITROPHENYL)METHOXY]-4H-CHROMEN-4-ONE
3-(2-methoxyphenyl)-2-methyl-7-[(4-nitrophenyl)methoxy]chromen-4-one
610751-09-2 [RN]

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

ZINC01463872 [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: 627.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 253.3±33.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3806.43
    ACD/KOC (pH 5.5): 12721.22
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3806.43
    ACD/KOC (pH 7.4): 12721.22
    Polar Surface Area: 91 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 317.8±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-012  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  0.01212
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -11.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.7036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9103  (months      )
   Biowin4 (Primary Survey Model) :   3.3463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4520
 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):  1.24E-007 Pa (9.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  5.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1630 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.627E+005
      Log Koc:  5.419 

 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 = 2.882 (BCF = 761.9)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+010  hours   (7.899E+008 days)
    Half-Life from Model Lake : 2.068E+011  hours   (8.617E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000259        0.291        1000       
   Water     3.2             1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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