ChemSpider 2D Image | 2-(1-Azepanyl)-N-(6-methoxy-8-quinolinyl)-5-nitrobenzamide | C23H24N4O4

2-(1-Azepanyl)-N-(6-methoxy-8-quinolinyl)-5-nitrobenzamide

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID2387612

More details:

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

2-(1-Azepanyl)-N-(6-methoxy-8-chinolinyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]
2-(1-Azépanyl)-N-(6-méthoxy-8-quinoléinyl)-5-nitrobenzamide [French] [ACD/IUPAC Name]
2-(1-Azepanyl)-N-(6-methoxy-8-quinolinyl)-5-nitrobenzamide [ACD/IUPAC Name]
2-(azepan-1-yl)-N-(6-methoxyquinolin-8-yl)-5-nitrobenzamide
Benzamide, 2-(hexahydro-1H-azepin-1-yl)-N-(6-methoxy-8-quinolinyl)-5-nitro- [ACD/Index Name]
(2-azaperhydroepinyl-5-nitrophenyl)-N-(6-methoxy(8-quinolyl))carboxamide
2-Azepan-1-yl-N-(6-methoxy-quinolin-8-yl)-5-nitro-benzamide
332867-94-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

A2308/0097344 [DBID]
BAS 01860424 [DBID]
BIM-0005261.P001 [DBID]
CBMicro_005216 [DBID]
ChemDiv1_023156 [DBID]
ChemDivAM_001012 [DBID]
EU-0006910 [DBID]
ZINC04499383 [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: 585.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1300.18
    ACD/KOC (pH 5.5): 5896.13
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1299.96
    ACD/KOC (pH 7.4): 5895.13
    Polar Surface Area: 100 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 321.5±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  0.002631
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -16.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3791
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4058
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 22.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  2.39E+010 
   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 = 109.9394 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.356E+005
      Log Koc:  5.132 

 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 = 4.303 (BCF = 2.008e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+015  hours   (6.308E+013 days)
    Half-Life from Model Lake : 1.652E+016  hours   (6.882E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       8.89e-008       2.33         1000       
   Water     0.807           4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

    Click to predict properties on the Chemicalize site


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