ChemSpider 2D Image | 3-Nitro-N-{[(2-phenyl-4-quinolinyl)carbonyl]oxy}benzenecarboximidamide | C23H16N4O4

3-Nitro-N-{[(2-phenyl-4-quinolinyl)carbonyl]oxy}benzenecarboximidamide

  • Molecular FormulaC23H16N4O4
  • Average mass412.397 Da
  • Monoisotopic mass412.117157 Da
  • ChemSpider ID2196006

More details:

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

3-Nitro-N-{[(2-phenyl-4-chinolinyl)carbonyl]oxy}benzolcarboximidamid [German] [ACD/IUPAC Name]
3-Nitro-N-{[(2-phényl-4-quinoléinyl)carbonyl]oxy}benzènecarboximidamide [French] [ACD/IUPAC Name]
3-Nitro-N-{[(2-phenyl-4-quinolinyl)carbonyl]oxy}benzenecarboximidamide [ACD/IUPAC Name]
benzenecarboximidamide, 3-nitro-N'-[[(2-phenyl-4-quinolinyl)carbonyl]oxy]-
Benzenecarboximidamide, 3-nitro-N-[[(2-phenyl-4-quinolinyl)carbonyl]oxy]- [ACD/Index Name]
(Z)-[AMINO(3-NITROPHENYL)METHYLIDENE]AMINO 2-PHENYLQUINOLINE-4-CARBOXYLATE
3-nitro-N'-{[(2-phenyl-4-quinolinyl)carbonyl]oxy}benzenecarboximidamide
3-nitro-N'-{[(2-phenylquinolin-4-yl)carbonyl]oxy}benzenecarboximidamide
3-nitro-N-{[(2-phenylquinolin-4-yl)carbonyl]oxy}benzenecarboximidamide

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

ZINC04845104 [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: 648.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.9±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2269.76
ACD/KOC (pH 5.5): 8784.90
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2271.03
ACD/KOC (pH 7.4): 8789.81
Polar Surface Area: 123 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 303.8±7.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.9376
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -15.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3743
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.1492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5873
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4958
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 18.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.22E+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 =  32.7732 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.916 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    :  4.533E+006
      Log Koc:  6.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.497E+013  hours   (2.707E+012 days)
    Half-Life from Model Lake : 7.088E+014  hours   (2.953E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.34e-006       7.83         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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