Found 6076 results

Search term: MF = 'C_{11}H_{11}N_{3}O_{2}'

ChemSpider 2D Image | N-Ethyl-5-nitro-8-quinolinamine | C11H11N3O2

N-Ethyl-5-nitro-8-quinolinamine

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID2362010

More details:






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

8-Quinolinamine, N-ethyl-5-nitro- [ACD/Index Name]
Ethyl-(5-nitro-quinolin-8-yl)-amine
N-Ethyl-5-nitro-8-chinolinamin [German] [ACD/IUPAC Name]
N-Éthyl-5-nitro-8-quinoléinamine [French] [ACD/IUPAC Name]
N-Ethyl-5-nitro-8-quinolinamine [ACD/IUPAC Name]
[332402-92-3]
332402-92-3 [RN]
'332402-92-3
8-Ethylamino-5-nitroquinoline
HC-2347
More...

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

BAS 00444637 [DBID]
CCRIS 4693 [DBID]
ZINC04713392 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21892]
    • Safety:

      20/21/22 Novochemy [NC-21892]
      20/21/36/37/39 Novochemy [NC-21892]
      GHS07; GHS09 Novochemy [NC-21892]
      H332; H403 Novochemy [NC-21892]
      P309+P311; P211; P242 Novochemy [NC-21892]
      Warning Novochemy [NC-21892]
      Xn Novochemy [NC-21892]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 399.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.2±26.5 °C
Index of Refraction: 1.691
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.75
ACD/KOC (pH 5.5): 610.79
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.77
ACD/KOC (pH 7.4): 611.03
Polar Surface Area: 71 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 164.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-013  (Modified Grain method)
    Subcooled liquid VP: 3.79E-011 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):  9212
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.915E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -19.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4099
   Biowin2 (Non-Linear Model)     :   0.1195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4102
 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):  5.05E-009 Pa (3.79E-011 mm Hg)
  Log Koa (Koawin est  ): 20.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  594 
       Octanol/air (Koa) model:  3.72E+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 =  23.7011 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.415 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    :  4.1E+004
      Log Koc:  4.613 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+018  hours   (4.656E+016 days)
    Half-Life from Model Lake : 1.219E+019  hours   (5.079E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.59e-010       10.8         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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