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Search term: WMXOCQNUISPMAN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[3-(4-Methylphenyl)-4-oxo-4H-thiochromen-2-yl]-3-nitrobenzamide | C23H16N2O4S

N-[3-(4-Methylphenyl)-4-oxo-4H-thiochromen-2-yl]-3-nitrobenzamide

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID4087618

More details:

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

Benzamide, N-[3-(4-methylphenyl)-4-oxo-4H-1-benzothiopyran-2-yl]-3-nitro- [ACD/Index Name]
N-[3-(4-Methylphenyl)-4-oxo-4H-thiochromen-2-yl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-[3-(4-Methylphenyl)-4-oxo-4H-thiochromen-2-yl]-3-nitrobenzamide [ACD/IUPAC Name]
N-[3-(4-Méthylphényl)-4-oxo-4H-thiochromén-2-yl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
3-Nitro-N-(4-oxo-3-p-tolyl-4H-thiochromen-2-yl)-benzamide
879470-28-7 [RN]
N-[3-(4-methylphenyl)-4-oxobenzo[e]thiin-2-yl](3-nitrophenyl)carboxamide
N-[3-(4-methylphenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.8±31.5 °C
    Index of Refraction: 1.717
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 639.57
    ACD/KOC (pH 5.5): 3548.59
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 639.46
    ACD/KOC (pH 7.4): 3547.96
    Polar Surface Area: 117 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 291.2±5.0 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.7E-012 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):  0.01562
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023455 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 :   2.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -13.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9577  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3300
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8547
 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):  1.16E-009 Pa (8.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+003 
       Octanol/air (Koa) model:  1.19E+006 
   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 =  45.2031 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.246E+005
      Log Koc:  5.095 

 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 = 2.788 (BCF = 613.7)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+011  hours   (2.359E+010 days)
    Half-Life from Model Lake : 6.177E+012  hours   (2.574E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00124         3.96         1000       
   Water     3.6             1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

    Click to predict properties on the Chemicalize site


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