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Search term: MF = 'C_{29}H_{22}N_{2}O_{2}'
ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-2-phenyl-4-quinolinecarboxamide | C29H22N2O2

N-[4-(Benzyloxy)phenyl]-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC29H22N2O2
  • Average mass430.497 Da
  • Monoisotopic mass430.168121 Da
  • ChemSpider ID1496731

More details:

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

4-Quinolinecarboxamide, 2-phenyl-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-PHENYL-N-(4-PHENYLMETHOXYPHENYL)QUINOLINE-4-CARBOXAMIDE
2-Phenyl-quinoline-4-carboxylic acid (4-benzyloxy-phenyl)-amide
332116-91-3 [RN]
MFCD02043940
N-[4-(benzyloxy)phenyl]-2-phenylquinoline-4-carboxamide

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

BAS 01129625 [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: 588.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 132.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15499.63
    ACD/KOC (pH 5.5): 34741.51
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15518.42
    ACD/KOC (pH 7.4): 34783.61
    Polar Surface Area: 51 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 345.6±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.006736
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -14.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1408
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1795  (months      )
   Biowin4 (Primary Survey Model) :   3.5189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9379
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 21.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  2.64E+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 =  33.1894 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.867 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    :  4.451E+006
      Log Koc:  6.648 

 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 = 4.230 (BCF = 1.697e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.124E+013  hours   (8.849E+011 days)
    Half-Life from Model Lake : 2.317E+014  hours   (9.654E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000137        7.74         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 5.75e+003 hr

    Click to predict properties on the Chemicalize site


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