ChemSpider 2D Image | 2-(4-Isopropoxyphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide | C26H31N3O3

2-(4-Isopropoxyphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID1381791

More details:






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

2-(4-Isopropoxyphenyl)-N-[3-(4-morpholinyl)propyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isopropoxyphényl)-N-[3-(4-morpholinyl)propyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isopropoxyphenyl)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isopropoxyphenyl)-N-[3-(morpholin-4-yl)propyl]quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[4-(1-methylethoxy)phenyl]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
{2-[4-(methylethoxy)phenyl](4-quinolyl)}-N-(3-morpholin-4-ylpropyl)carboxamide
2-(4-Isopropoxy-phenyl)-quinoline-4-carboxylic acid (3-morpholin-4-yl-propyl)-amide
MFCD02056353
N-(3-MORPHOLIN-4-YLPROPYL)-2-(4-PROPAN-2-YLOXYPHENYL)QUINOLINE-4-CARBOXAMIDE
N-[3-(morpholin-4-yl)propyl]-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 638.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 6.79
ACD/KOC (pH 5.5): 46.71
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 192.58
ACD/KOC (pH 7.4): 1324.74
Polar Surface Area: 64 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 377.4±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.8684
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -17.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3306
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8653  (months      )
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0879
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4718
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 21.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  1.64E+009 
   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 = 198.6677 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 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    :  2.054E+005
      Log Koc:  5.313 

 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 = 2.310 (BCF = 204)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+016  hours   (1.705E+015 days)
    Half-Life from Model Lake : 4.463E+017  hours   (1.859E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.62e-008       1.29         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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