ChemSpider 2D Image | 2-{[(2-Methoxy-4-nitrophenyl)amino]methylene}-1H-indene-1,3(2H)-dione | C17H12N2O5

2-{[(2-Methoxy-4-nitrophenyl)amino]methylene}-1H-indene-1,3(2H)-dione

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID2143606

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

1H-Indene-1,3(2H)-dione, 2-[[(2-methoxy-4-nitrophenyl)amino]methylene]- [ACD/Index Name]
2-{[(2-Methoxy-4-nitrophenyl)amino]methylen}-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[(2-Methoxy-4-nitrophenyl)amino]methylene}-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(2-Méthoxy-4-nitrophényl)amino]méthylène}-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(((2-METHOXY-4-NITROPHENYL)AMINO)METHYLENE)INDANE-1,3-DIONE
2-[(2-methoxy-4-nitroanilino)methylene]-1H-indene-1,3(2H)-dione
2-[(2-methoxy-4-nitroanilino)methylidene]indene-1,3-dione
2-{[(2-methoxy-4-nitrophenyl)amino]methylene}cyclopenta[1,2-a]benzene-1,3-dione
2-{[(2-methoxy-4-nitrophenyl)amino]methylidene}-1H-indene-1,3(2H)-dione
2-{[(2-methoxy-4-nitrophenyl)amino]methylidene}-2,3-dihydro-1H-indene-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04817188 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±30.1 °C
    Index of Refraction: 1.762
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.99
    ACD/KOC (pH 5.5): 1208.38
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.99
    ACD/KOC (pH 7.4): 1208.38
    Polar Surface Area: 101 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 85.6±3.0 dyne/cm
    Molar Volume: 211.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-010  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  24.98
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.344E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1999
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0749  (months      )
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0827
 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):  6.39E-006 Pa (4.79E-008 mm Hg)
  Log Koa (Koawin est  ): 17.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5776 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.1
      Log Koc:  2.080 

 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 = 0.758 (BCF = 5.725)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+013  hours   (8.061E+011 days)
    Half-Life from Model Lake :  2.11E+014  hours   (8.794E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       7.35e-009       18.1         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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