ChemSpider 2D Image | Ethyl 2-(4-morpholinyl)-6-nitro-4-phenyl-3-quinolinecarboxylate | C22H21N3O5

Ethyl 2-(4-morpholinyl)-6-nitro-4-phenyl-3-quinolinecarboxylate

  • Molecular FormulaC22H21N3O5
  • Average mass407.419 Da
  • Monoisotopic mass407.148132 Da
  • ChemSpider ID941631

More details:

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

2-(4-Morpholinyl)-6-nitro-4-phényl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Morpholin-4-yl-6-nitro-4-phenyl-quinoline-3-carboxylic acid ethyl ester
3-Quinolinecarboxylic acid, 2-(4-morpholinyl)-6-nitro-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(4-morpholinyl)-6-nitro-4-phenyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-2-(4-morpholinyl)-6-nitro-4-phenyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
321968-38-1 [RN]
5809-20-1 [RN]
ETHYL 2-(MORPHOLIN-4-YL)-6-NITRO-4-PHENYLQUINOLINE-3-CARBOXYLATE
ethyl 2-morpholin-4-yl-6-nitro-4-phenylquinoline-3-carboxylate
ethyl 2-morpholino-6-nitro-4-phenylquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/08467036 [DBID]
BAS 00752573 [DBID]
BIM-0006297.P001 [DBID]
CBMicro_006159 [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: 624.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1191.40
    ACD/KOC (pH 5.5): 5536.05
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1193.69
    ACD/KOC (pH 7.4): 5546.70
    Polar Surface Area: 97 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 311.6±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.6E-010 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):  0.01162
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0018
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0280  (months      )
   Biowin4 (Primary Survey Model) :   3.0876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2327
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6171
 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):  1.01E-007 Pa (7.6E-010 mm Hg)
  Log Koa (Koawin est  ): 19.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  2.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1318 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.537E+004
      Log Koc:  4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.795 (BCF = 6231)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.092E+012  hours   (2.538E+011 days)
    Half-Life from Model Lake : 6.645E+013  hours   (2.769E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       1.01e-006       3.09         1000       
   Water     2.83            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.95e+003 hr

    Click to predict properties on the Chemicalize site


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