ChemSpider 2D Image | 2-(3-Isopropoxyphenyl)-N-(4-morpholinyl)-4-quinolinecarboxamide | C23H25N3O3

2-(3-Isopropoxyphenyl)-N-(4-morpholinyl)-4-quinolinecarboxamide

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID1660277

More details:

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

2-(3-Isopropoxyphenyl)-N-(4-morpholinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Isopropoxyphényl)-N-(4-morpholinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3-Isopropoxyphenyl)-N-(4-morpholinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(3-Isopropoxyphenyl)-N-(morpholin-4-yl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[3-(1-methylethoxy)phenyl]-N-4-morpholinyl- [ACD/Index Name]
{2-[3-(methylethoxy)phenyl](4-quinolyl)}-N-morpholin-4-ylcarboxamide
2-(3-isopropoxyphenyl)-N-4-morpholinyl-4-quinolinecarboxamide
2-(3-isopropoxyphenyl)-N-morpholino-cinchoninamide
2-(3-Isopropoxy-phenyl)-quinoline-4-carboxylic acid morpholin-4-ylamide
MFCD05999400
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02867651 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.20
ACD/KOC (pH 5.5): 864.13
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.92
ACD/KOC (pH 7.4): 871.15
Polar Surface Area: 64 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 311.0±5.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  6.839
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6144.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3457
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5258
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9071
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 20.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  2.84E+007 
   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 = 137.8557 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 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    :  5.799E+004
      Log Koc:  4.763 

 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 = 1.738 (BCF = 54.68)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.713E+015  hours   (1.547E+014 days)
    Half-Life from Model Lake :  4.05E+016  hours   (1.688E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.06e-008       1.86         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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