ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenyl)-4-quinolinecarboxamide | C27H27N3O2

N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC27H27N3O2
  • Average mass425.522 Da
  • Monoisotopic mass425.210327 Da
  • ChemSpider ID1618266

More details:

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

4-Quinolinecarboxamide, N-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-(4-méthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Methoxy-phenyl)-quinoline-4-carboxylic acid (4-diethylamino-phenyl)-amide
MFCD01342837
N-[4-(diethylamino)phenyl][2-(4-methoxyphenyl)(4-quinolyl)]carboxamide
N-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

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

ZINC02736952 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 233.90
ACD/KOC (pH 5.5): 771.08
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3293.55
ACD/KOC (pH 7.4): 10857.73
Polar Surface Area: 54 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 355.9±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-014  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  0.02126
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.214E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -15.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.4214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8917  (months      )
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0560
 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):  1.23E-009 Pa (9.24E-012 mm Hg)
  Log Koa (Koawin est  ): 20.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+003 
       Octanol/air (Koa) model:  2.14E+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 = 118.5750 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 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    :  1.152E+006
      Log Koc:  6.061 

 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 = 3.808 (BCF = 6423)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.069E+013  hours   (2.529E+012 days)
    Half-Life from Model Lake : 6.621E+014  hours   (2.759E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       1.03e-005       2.16         1000       
   Water     2.8             1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement