ChemSpider 2D Image | 3-Hydroxy-2-phenyl-N-(1-phenylpropyl)-4-quinolinecarboxamide | C25H22N2O2

3-Hydroxy-2-phenyl-N-(1-phenylpropyl)-4-quinolinecarboxamide

  • Molecular FormulaC25H22N2O2
  • Average mass382.454 Da
  • Monoisotopic mass382.168121 Da
  • ChemSpider ID117450

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

3-Hydroxy-2-phenyl-N-(1-phenylpropyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
3-Hydroxy-2-phényl-N-(1-phénylpropyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
3-Hydroxy-2-phenyl-N-(1-phenylpropyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)- [ACD/Index Name]
(-)-3-Hydroxy-2-phenyl-N-[1(S)-phenylpropyl]quinoline-4-carboxamide
174636-26-1 [RN]
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide
3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide
3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide (skb_a)
CHEMBL275544
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB 223412 [DBID]
SB-223412 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8576.98
ACD/KOC (pH 5.5): 21533.50
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 709.77
ACD/KOC (pH 7.4): 1781.95
Polar Surface Area: 62 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 315.3±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.02779
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -13.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5712
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 19.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  7.24E+006 
   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 =  52.2310 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.951E+006
      Log Koc:  6.842 

 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 = 3.944 (BCF = 8786)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+012  hours   (5.367E+010 days)
    Half-Life from Model Lake : 1.405E+013  hours   (5.854E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00271         4.92         1000       
   Water     3.2             900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  49              8.1e+003     0          
     Persistence Time: 3.37e+003 hr




                    

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