ChemSpider 2D Image | Diethyl 4-{[4-(4-morpholinyl)phenyl]amino}-3,6-quinolinedicarboxylate | C25H27N3O5

Diethyl 4-{[4-(4-morpholinyl)phenyl]amino}-3,6-quinolinedicarboxylate

  • Molecular FormulaC25H27N3O5
  • Average mass449.499 Da
  • Monoisotopic mass449.195068 Da
  • ChemSpider ID1005860

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[[4-(4-morpholinyl)phenyl]amino]-, diethyl ester [ACD/Index Name]
4-{[4-(4-Morpholinyl)phényl]amino}-3,6-quinoléinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-{[4-(4-morpholinyl)phenyl]amino}-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-{[4-(4-morpholinyl)phenyl]amino}-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-(4-Morpholin-4-yl-phenylamino)-quinoline-3,6-dicarboxylic acid diethyl ester
4-(4-morpholinoanilino)quinoline-3,6-dicarboxylic acid diethyl ester
diethyl 4-((4-morpholinophenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
diethyl 4-{[4-(morpholin-4-yl)phenyl]amino}quinoline-3,6-dicarboxylate
ethyl 6-(ethoxycarbonyl)-4-[(4-morpholin-4-ylphenyl)amino]quinoline-3-carboxylate

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

MLS000590451 [DBID]
SMR000217520 [DBID]
ZINC00952889 [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: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.4±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 126.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1062.48
ACD/KOC (pH 5.5): 4407.15
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1765.22
ACD/KOC (pH 7.4): 7322.10
Polar Surface Area: 90 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 354.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-012  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  0.05048
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0955
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0878  (months      )
   Biowin4 (Primary Survey Model) :   3.2510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0656
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7808
 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):  1.27E-007 Pa (9.56E-010 mm Hg)
  Log Koa (Koawin est  ): 21.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  9.75E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.5469 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.782 Min
   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    :  1.892E+004
      Log Koc:  4.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.333 (BCF = 2154)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+015  hours   (4.834E+013 days)
    Half-Life from Model Lake : 1.266E+016  hours   (5.273E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       5.64e-009       0.893        1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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