ChemSpider 2D Image | 2-(4-Isopropylphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide | C25H29N3O2

2-(4-Isopropylphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID1134509

More details:






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

2-(4-Isopropylphenyl)-N-[2-(4-morpholinyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphényl)-N-[2-(4-morpholinyl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-N-[2-(morpholin-4-yl)ethyl]quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[4-(1-methylethyl)phenyl]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
{2-[4-(methylethyl)phenyl](4-quinolyl)}-N-(2-morpholin-4-ylethyl)carboxamide
2-(4-Isopropyl-phenyl)-quinoline-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
351156-22-4 [RN]
6132-10-1 [RN]
C25H29N3O2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0046765.P001 [DBID]
CBMicro_046977 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.9±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 39.19
ACD/KOC (pH 5.5): 253.50
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 336.53
ACD/KOC (pH 7.4): 2176.89
Polar Surface Area: 54 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 353.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  1.404
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -16.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2676
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   3.1047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2023
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5914
 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):  8.13E-009 Pa (6.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  1.09E+008 
   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 = 176.0745 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 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    :  2.709E+005
      Log Koc:  5.433 

 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 = 2.291 (BCF = 195.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.814E+015  hours   (1.172E+014 days)
    Half-Life from Model Lake : 3.069E+016  hours   (1.279E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       5.12e-008       1.46         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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