ChemSpider 2D Image | 2-Methyl-3-nitro-N-(2-oxo-2H-chromen-6-yl)benzamide | C17H12N2O5

2-Methyl-3-nitro-N-(2-oxo-2H-chromen-6-yl)benzamide

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID828127

More details:

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

2-Methyl-3-nitro-N-(2-oxo-2H-chromen-6-yl)benzamid [German] [ACD/IUPAC Name]
2-Methyl-3-nitro-N-(2-oxo-2H-chromen-6-yl)benzamide [ACD/IUPAC Name]
2-Méthyl-3-nitro-N-(2-oxo-2H-chromén-6-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-3-nitro-N-(2-oxo-2H-1-benzopyran-6-yl)- [ACD/Index Name]
2-Methyl-3-nitro-N-(2-oxo-2H-chromen-6-yl)-benzamide
2-METHYL-3-NITRO-N-(2-OXOCHROMEN-6-YL)BENZAMIDE

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

ZINC00557405 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.19
ACD/KOC (pH 5.5): 907.61
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.18
ACD/KOC (pH 7.4): 907.48
Polar Surface Area: 101 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 224.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-012  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  22.32
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.641E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7271
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1333
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8654
 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):  1.25E-007 Pa (9.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24 
       Octanol/air (Koa) model:  333 
   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 =  20.5703 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.240 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624.1
      Log Koc:  2.795 

 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 = 1.290 (BCF = 19.51)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+011  hours   (6.404E+009 days)
    Half-Life from Model Lake : 1.677E+012  hours   (6.986E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8.43e-005       6.39         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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