ChemSpider 2D Image | 8-(3-Nitrophenyl)-1,7-naphthyridin-6-amine | C14H10N4O2

8-(3-Nitrophenyl)-1,7-naphthyridin-6-amine

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID8787144

More details:

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

1,7-Naphthyridin-6-amine, 8-(3-nitrophenyl)- [ACD/Index Name]
8-(3-Nitrophenyl)-1,7-naphthyridin-6-amin [German] [ACD/IUPAC Name]
8-(3-Nitrophenyl)-1,7-naphthyridin-6-amine [ACD/IUPAC Name]
8-(3-Nitrophényl)-1,7-naphtyridin-6-amine [French] [ACD/IUPAC Name]
8558740 [Beilstein]
T66 BN INJ HZ JR CNW [WLN]
207278-99-7 [RN]
8-(3-Nitro-phenyl)-[1,7]naphthyridin-6-ylamine
CHEMBL345812
DH-0717
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 501.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±30.1 °C
    Index of Refraction: 1.731
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 49.51
    ACD/KOC (pH 5.5): 552.79
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.54
    ACD/KOC (pH 7.4): 608.98
    Polar Surface Area: 98 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 189.4±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-017  (Modified Grain method)
    Subcooled liquid VP: 2.57E-014 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):  1.222e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1973.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -23.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3866
   Biowin2 (Non-Linear Model)     :   0.0634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1842
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6429
 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):  3.43E-012 Pa (2.57E-014 mm Hg)
  Log Koa (Koawin est  ): 24.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+005 
       Octanol/air (Koa) model:  3.73E+011 
   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 =  21.9142 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.857 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    :  9.47E+004
      Log Koc:  4.976 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.585E+022  hours   (1.494E+021 days)
    Half-Life from Model Lake : 3.911E+023  hours   (1.63E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.42e-011       11.7         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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