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

N-[3-(4-Morpholinyl)propyl]-2-(4-propoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID1620175

More details:






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

4-Quinolinecarboxamide, N-[3-(4-morpholinyl)propyl]-2-(4-propoxyphenyl)- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-2-(4-propoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-2-(4-propoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-2-(4-propoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Propoxy-phenyl)-quinoline-4-carboxylic acid (3-morpholin-4-yl-propyl)-amide
351001-06-4 [RN]
MFCD01923098
N-(3-morpholin-4-ylpropyl)[2-(4-propoxyphenyl)(4-quinolyl)]carboxamide
N-(3-MORPHOLIN-4-YLPROPYL)-2-(4-PROPOXYPHENYL)QUINOLINE-4-CARBOXAMIDE
N-[3-(morpholin-4-yl)propyl]-2-(4-propoxyphenyl)quinoline-4-carboxamide

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

BIM-0046660.P001 [DBID]
CBMicro_046632 [DBID]
ChemDiv1_005335 [DBID]
ChemDivAM_000309 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 7.85
ACD/KOC (pH 5.5): 51.94
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 221.21
ACD/KOC (pH 7.4): 1463.99
Polar Surface Area: 64 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 377.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    Subcooled liquid VP: 9.57E-012 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):  0.7516
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.439 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]:  1.275E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -17.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.894
      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)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1744
 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):  1.28E-009 Pa (9.57E-012 mm Hg)
  Log Koa (Koawin est  ): 21.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  1.92E+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 = 196.9432 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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    :  2.45E+005
      Log Koc:  5.389 

 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 = 2.366 (BCF = 232.4)
       log Kow used: 3.98 (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:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.5e-008        1.3          1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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