ChemSpider 2D Image | 7-[(2-Methoxybenzyl)oxy]-4-(3-nitrophenyl)-2H-chromen-2-one | C23H17NO6

7-[(2-Methoxybenzyl)oxy]-4-(3-nitrophenyl)-2H-chromen-2-one

  • Molecular FormulaC23H17NO6
  • Average mass403.384 Da
  • Monoisotopic mass403.105591 Da
  • ChemSpider ID1640630

More details:

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

2H-1-Benzopyran-2-one, 7-[(2-methoxyphenyl)methoxy]-4-(3-nitrophenyl)- [ACD/Index Name]
7-[(2-Methoxybenzyl)oxy]-4-(3-nitrophenyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(2-Methoxybenzyl)oxy]-4-(3-nitrophenyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-[(2-Méthoxybenzyl)oxy]-4-(3-nitrophényl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
670244-43-6 [RN]
7-(2-Methoxy-benzyloxy)-4-(3-nitro-phenyl)-chromen-2-one
7-[(2-methoxyphenyl)methoxy]-4-(3-nitrophenyl)chromen-2-one

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

ZINC02841647 [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: 600.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 244.7±33.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6458.51
    ACD/KOC (pH 5.5): 18573.09
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6458.51
    ACD/KOC (pH 7.4): 18573.09
    Polar Surface Area: 91 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 299.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.3317
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6885
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1621  (months      )
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0603
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 15.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  250 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2205 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 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    :  1.352E+005
      Log Koc:  5.131 

 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 = 2.505 (BCF = 319.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.389E+009  hours   (1.412E+008 days)
    Half-Life from Model Lake : 3.697E+010  hours   (1.54E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0039          0.804        1000       
   Water     9.11            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.03            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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