ChemSpider 2D Image | 5-Nitro-8-(1-piperidinyl)quinoline | C14H15N3O2

5-Nitro-8-(1-piperidinyl)quinoline

  • Molecular FormulaC14H15N3O2
  • Average mass257.288 Da
  • Monoisotopic mass257.116425 Da
  • ChemSpider ID2377576

More details:

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

142315-99-9 [RN]
5-Nitro-8-(1-piperidinyl)chinolin [German] [ACD/IUPAC Name]
5-Nitro-8-(1-pipéridinyl)quinoléine [French] [ACD/IUPAC Name]
5-Nitro-8-(1-piperidinyl)quinoline [ACD/IUPAC Name]
5-nitro-8-(piperidin-1-yl)quinoline
5-Nitro-8-piperidin-1-yl-quinoline
Quinoline, 5-nitro-8-(1-piperidinyl)- [ACD/Index Name]
[142315-99-9] [RN]
5-nitro-8-piperidin-1-ylquinoline
5-nitro-8-piperidylquinoline
More...

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

A1099/0051623 [DBID]
AG-205/36696054 [DBID]
BAS 01027046 [DBID]
CCRIS 4693 [DBID]
ZINC04004576 [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: 461.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.0±25.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.43
    ACD/KOC (pH 5.5): 1956.27
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.66
    ACD/KOC (pH 7.4): 1957.88
    Polar Surface Area: 62 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 200.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-012 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):  343.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5171.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -18.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4193
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7537
 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):  4.11E-010 Pa (3.08E-012 mm Hg)
  Log Koa (Koawin est  ): 20.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+003 
       Octanol/air (Koa) model:  6.15E+007 
   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 =  53.1278 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.416 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    :  2.016E+005
      Log Koc:  5.305 

 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 = 0.916 (BCF = 8.237)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.65E+016  hours   (3.188E+015 days)
    Half-Life from Model Lake : 8.346E+017  hours   (3.477E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.27e-008       4.83         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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