ChemSpider 2D Image | 3-Nitro-N-(2-oxo-2H-chromen-6-yl)-4-(1-piperidinyl)benzamide | C21H19N3O5

3-Nitro-N-(2-oxo-2H-chromen-6-yl)-4-(1-piperidinyl)benzamide

  • Molecular FormulaC21H19N3O5
  • Average mass393.393 Da
  • Monoisotopic mass393.132477 Da
  • ChemSpider ID2236469

More details:

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

3-Nitro-N-(2-oxo-2H-chromen-6-yl)-4-(1-piperidinyl)benzamid [German] [ACD/IUPAC Name]
3-Nitro-N-(2-oxo-2H-chromen-6-yl)-4-(1-piperidinyl)benzamide [ACD/IUPAC Name]
3-Nitro-N-(2-oxo-2H-chromén-6-yl)-4-(1-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-nitro-N-(2-oxo-2H-1-benzopyran-6-yl)-4-(1-piperidinyl)- [ACD/Index Name]
3-nitro-N-(2-oxo-2H-chromen-6-yl)-4-(piperidin-1-yl)benzamide
3-nitro-N-(2-oxo-2H-chromen-6-yl)-4-piperidin-1-ylbenzamide
3-Nitro-N-(2-oxo-2H-chromen-6-yl)-4-piperidin-1-yl-benzamide
3-NITRO-N-(2-OXOCHROMEN-6-YL)-4-(PIPERIDIN-1-YL)BENZAMIDE

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

ZINC05028001 [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: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.9±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.43
ACD/KOC (pH 5.5): 1761.63
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.41
ACD/KOC (pH 7.4): 1761.46
Polar Surface Area: 104 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 280.1±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  785.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-023  (Modified Grain method)
    Subcooled liquid VP: 1.56E-019 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):  221.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.049E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -23.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1588  (months      )
   Biowin4 (Primary Survey Model) :   3.4251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3922
 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):  2.08E-017 Pa (1.56E-019 mm Hg)
  Log Koa (Koawin est  ): 25.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+011 
       Octanol/air (Koa) model:  5.11E+012 
   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 =  74.0243 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 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    :  3.446E+004
      Log Koc:  4.537 

 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 = 0.359 (BCF = 2.286)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.123E+022  hours   (1.718E+021 days)
    Half-Life from Model Lake : 4.498E+023  hours   (1.874E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.74e-006       2.74         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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