ChemSpider 2D Image | 4-(5-Nitroquinolin-8-yl)morpholine | C13H13N3O3

4-(5-Nitroquinolin-8-yl)morpholine

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID2107483

More details:

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

304884-33-1 [RN]
4-(5-Nitroquinolin-8-yl)morpholine
8-(4-Morpholinyl)-5-nitrochinolin [German] [ACD/IUPAC Name]
8-(4-Morpholinyl)-5-nitroquinoléine [French] [ACD/IUPAC Name]
8-(4-Morpholinyl)-5-nitroquinoline [ACD/IUPAC Name]
8-(morpholin-4-yl)-5-nitroquinoline
Quinoline, 8-(4-morpholinyl)-5-nitro- [ACD/Index Name]
8-morpholin-4-yl-5-nitroquinoline
QUINOLINE,8-(4-MORPHOLINYL)-5-NITRO-

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

ZINC03877851 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.38
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.41
ACD/KOC (pH 7.4): 332.53
Polar Surface Area: 71 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 191.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-007  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  56.71
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2335
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1932  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2101
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6673
 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):  0.00101 Pa (7.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  7.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0973 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2707 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2562
      Log Koc:  3.409 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+009  hours   (1.327E+008 days)
    Half-Life from Model Lake : 3.474E+010  hours   (1.448E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.91e-006       2.91         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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