ChemSpider 2D Image | N-[2-(1-Naphthyloxy)ethyl]-5-nitro-8-quinolinamine | C21H17N3O3

N-[2-(1-Naphthyloxy)ethyl]-5-nitro-8-quinolinamine

  • Molecular FormulaC21H17N3O3
  • Average mass359.378 Da
  • Monoisotopic mass359.126984 Da
  • ChemSpider ID2141875

More details:

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

[2-(Naphthalen-1-yloxy)-ethyl]-(5-nitro-quinolin-8-yl)-amine
8-Quinolinamine, N-[2-(1-naphthalenyloxy)ethyl]-5-nitro- [ACD/Index Name]
N-[2-(1-Naphthyloxy)ethyl]-5-nitro-8-chinolinamin [German] [ACD/IUPAC Name]
N-[2-(1-Naphthyloxy)ethyl]-5-nitro-8-quinolinamine [ACD/IUPAC Name]
N-[2-(1-Naphthyloxy)ethyl]-5-nitroquinolin-8-amine
N-[2-(1-Naphtyloxy)éthyl]-5-nitro-8-quinoléinamine [French] [ACD/IUPAC Name]
330633-93-7 [RN]
N-(2-naphthalen-1-yloxyethyl)-5-nitroquinolin-8-amine
N-[2-(naphthalen-1-yloxy)ethyl]-5-nitroquinolin-8-amine

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

BAS 00805368 [DBID]
BIM-0006851.P001 [DBID]
CBMicro_006842 [DBID]
ZINC04819581 [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: 614.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.1±31.5 °C
    Index of Refraction: 1.734
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7367.24
    ACD/KOC (pH 5.5): 20408.19
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7367.45
    ACD/KOC (pH 7.4): 20408.77
    Polar Surface Area: 80 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 267.1±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-009 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):  0.004041
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1696
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0423  (months      )
   Biowin4 (Primary Survey Model) :   3.1896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3096
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5710
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 19.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  3.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.4095 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.832E+006
      Log Koc:  6.263 

 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 = 3.825 (BCF = 6686)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.406E+011  hours   (3.919E+010 days)
    Half-Life from Model Lake : 1.026E+013  hours   (4.276E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       9.3e-007        1.08         1000       
   Water     2.71            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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