ChemSpider 2D Image | MFCD02081569 | C24H23NO2

MFCD02081569

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID848214

More details:






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

1-(((4'-METHYL(1,1'-BIPHENYL)-4-YL)OXY)ACETYL)-1,2,3,4-TETRAHYDROQUINOLINE
1-(3,4-Dihydro-1(2H)-chinolinyl)-2-[(4'-methyl-4-biphenylyl)oxy]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-[(4'-méthyl-4-biphénylyl)oxy]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[(4'-methyl-4-biphenylyl)oxy]ethanone [ACD/IUPAC Name]
1-(3,4-Dihydroquinolin-1(2H)-yl)-2-[(4'-methylbiphenyl-4-yl)oxy]ethanone
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(4'-methyl[1,1'-biphenyl]-4-yl)oxy]- [ACD/Index Name]
MFCD02081569
1-{[(4'-methyl-4-biphenylyl)oxy]acetyl}-1,2,3,4-tetrahydroquinoline
2-[4-(4-methylphenyl)phenoxy]-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
2-[4-(4-methylphenyl)phenoxy]-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one

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

BIM-0001950.P001 [DBID]
CBMicro_002205 [DBID]
ZINC00622321 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3435.75
ACD/KOC (pH 5.5): 11821.56
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3435.87
ACD/KOC (pH 7.4): 11821.96
Polar Surface Area: 30 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 308.5±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.1351
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0288
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1472  (months      )
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1438
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4065
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  7.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3232 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943E+005
      Log Koc:  5.288 

 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 = 3.462 (BCF = 2898)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+006  hours   (2.176E+005 days)
    Half-Life from Model Lake : 5.696E+007  hours   (2.373E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.033           5.54         1000       
   Water     5.02            1.44e+003    1000       
   Soil      58.8            2.88e+003    1000       
   Sediment  36.1            1.3e+004     0          
     Persistence Time: 3.48e+003 hr




                    

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