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Search term: MF = 'C_{23}H_{21}NO_{2}'
ChemSpider 2D Image | 2-(4-Biphenylyloxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone | C23H21NO2

2-(4-Biphenylyloxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC23H21NO2
  • Average mass343.418 Da
  • Monoisotopic mass343.157227 Da
  • ChemSpider ID2068558

More details:

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

2-(4-Biphenylyloxy)-1-(3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Biphénylyloxy)-1-(3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Biphenylyloxy)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
Ethanone, 2-([1,1'-biphenyl]-4-yloxy)-1-(3,4-dihydro-1(2H)-quinolinyl)- [ACD/Index Name]
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
1-[(4-biphenylyloxy)acetyl]-1,2,3,4-tetrahydroquinoline
2-(4-phenylphenoxy)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
2-(Biphenyl-4-yloxy)-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
2-(biphenyl-4-yloxy)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
459152-05-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0037081 [DBID]
ZINC04037729 [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: 594.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.5±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2514.72
    ACD/KOC (pH 5.5): 9455.00
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2514.80
    ACD/KOC (pH 7.4): 9455.33
    Polar Surface Area: 30 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 292.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-008 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):  0.4818
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1089
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9120
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 12.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4221 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+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 = 3.041 (BCF = 1098)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.651E+006  hours   (2.355E+005 days)
    Half-Life from Model Lake : 6.165E+007  hours   (2.569E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0398          5.65         1000       
   Water     9.64            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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