ChemSpider 2D Image | 8-Nitro-4-oxo-1,4-dihydrochinolin-3-carbonitril | C10H5N3O3

8-Nitro-4-oxo-1,4-dihydrochinolin-3-carbonitril

  • Molecular FormulaC10H5N3O3
  • Average mass215.165 Da
  • Monoisotopic mass215.033096 Da
  • ChemSpider ID19726872

More details:

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

3-Quinolinecarbonitrile, 1,4-dihydro-8-nitro-4-oxo- [ACD/Index Name]
8-Nitro-4-oxo-1,4-dihydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
8-Nitro-4-oxo-1,4-dihydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
8-Nitro-4-oxo-1,4-dihydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
8-Nitro-4-oxo-1,4-dihydrochinolin-3-carbonitril
8-nitro-4-oxo-1,4-dihydroquinoline-3-carbonitrile
3-Quinolinecarbonitrile,1,4-dihydro-8-nitro-4-oxo-
623163-10-0 [RN]
8-NITRO-4-OXO-1H-QUINOLINE-3-CARBONITRILE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 379.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.5±27.9 °C
Index of Refraction: 1.674
Molar Refractivity: 52.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.67
ACD/KOC (pH 5.5): 260.76
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.67
ACD/KOC (pH 7.4): 260.76
Polar Surface Area: 99 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 140.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 6.24E-006 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):  66.84
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2709.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.768E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4201
   Biowin2 (Non-Linear Model)     :   0.4326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4075
 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):  0.000832 Pa (6.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7799 E-12 cm3/molecule-sec
      Half-Life =     1.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.498 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.37
      Log Koc:  1.187 

 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 = 0.337 (BCF = 2.175)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+009  hours   (6.676E+007 days)
    Half-Life from Model Lake : 1.748E+010  hours   (7.283E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       5.25e-006       32.7         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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