Found 1 result

Search term: MCGIKONWYKDOFW-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 8-(4-Morpholinyl)-5,7-dinitroquinoline | C13H12N4O5

8-(4-Morpholinyl)-5,7-dinitroquinoline

  • Molecular FormulaC13H12N4O5
  • Average mass304.258 Da
  • Monoisotopic mass304.080780 Da
  • ChemSpider ID2117858

More details:






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

8-(4-Morpholinyl)-5,7-dinitrochinolin [German] [ACD/IUPAC Name]
8-(4-Morpholinyl)-5,7-dinitroquinoléine [French] [ACD/IUPAC Name]
8-(4-Morpholinyl)-5,7-dinitroquinoline [ACD/IUPAC Name]
Quinoline, 8-(4-morpholinyl)-5,7-dinitro- [ACD/Index Name]
33498-01-0 [RN]
4-(5,7-dinitro-8-quinolyl)morpholine
4-(5,7-dinitroquinolin-8-yl)morpholine
8-(Morpholin-4-yl)-5,7-dinitroquinoline
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ZINC03880397 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 536.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.4±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.25
ACD/KOC (pH 5.5): 490.13
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.25
ACD/KOC (pH 7.4): 490.13
Polar Surface Area: 117 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 203.8±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-009  (Modified Grain method)
    Subcooled liquid VP: 3.21E-007 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):  44.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4778.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -11.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5600
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9241  (months      )
   Biowin4 (Primary Survey Model) :   2.8943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5398
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7859
 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):  4.28E-005 Pa (3.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0701 
       Octanol/air (Koa) model:  55.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2247 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3016
      Log Koc:  3.479 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.005E+010  hours   (1.669E+009 days)
    Half-Life from Model Lake : 4.369E+011  hours   (1.82E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       7.02e-007       3.37         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement