ChemSpider 2D Image | 2-(4-Ethoxyphenyl)-N-isopropyl-4-quinolinecarboxamide | C21H22N2O2

2-(4-Ethoxyphenyl)-N-isopropyl-4-quinolinecarboxamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID662864

More details:






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

2-(4-Ethoxyphenyl)-N-isopropyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Éthoxyphényl)-N-isopropyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-N-isopropyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-N-isopropylquinoline-4-carboxamide
4-Quinolinecarboxamide, 2-(4-ethoxyphenyl)-N-(1-methylethyl)- [ACD/Index Name]
[2-(4-ethoxyphenyl)(4-quinolyl)]-N-(methylethyl)carboxamide
2-(4-ethoxyphenyl)-N-(propan-2-yl)quinoline-4-carboxamide
MFCD01339880

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

AK-968/11843343 [DBID]
BIM-0017217.P001 [DBID]
CBMicro_017068 [DBID]
ZINC00217841 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 533.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 608.11
ACD/KOC (pH 5.5): 3417.18
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.56
ACD/KOC (pH 7.4): 3436.57
Polar Surface Area: 51 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 296.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-011  (Modified Grain method)
    Subcooled liquid VP: 4.22E-009 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):  0.9094
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9304
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7912
 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):  5.63E-007 Pa (4.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33 
       Octanol/air (Koa) model:  3.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3349 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.2E+005
      Log Koc:  5.079 

 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 = 2.841 (BCF = 692.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+011  hours   (6.759E+009 days)
    Half-Life from Model Lake :  1.77E+012  hours   (7.374E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.41e-005       5.92         1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form