ChemSpider 2D Image | 4-(2-Propoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one | C22H21NO2

4-(2-Propoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one

  • Molecular FormulaC22H21NO2
  • Average mass331.408 Da
  • Monoisotopic mass331.157227 Da
  • ChemSpider ID2157162

More details:

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

4-(2-Propoxyphenyl)-3,4-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4-(2-Propoxyphényl)-3,4-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(2-Propoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 3,4-dihydro-4-(2-propoxyphenyl)- [ACD/Index Name]
301319-72-2 [RN]
4-(2-propoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one
4-(2-propoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
4-(2-Propoxy-phenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
AC1MEQYQ
AGN-PC-0K8L6F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1871/0078715 [DBID]
AG-690/11451131 [DBID]
BAS 00553059 [DBID]
BIM-0042426.P001 [DBID]
CBMicro_042341 [DBID]
EU-0068682 [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: 520.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.8±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4240.60
    ACD/KOC (pH 5.5): 13743.66
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4240.71
    ACD/KOC (pH 7.4): 13744.03
    Polar Surface Area: 38 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 284.1±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 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):  0.5318
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2394
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7370
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3613 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.966E+005
      Log Koc:  5.696 

 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 = 3.067 (BCF = 1167)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.315E+008  hours   (1.798E+007 days)
    Half-Life from Model Lake : 4.708E+009  hours   (1.961E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00421         2.31         1000       
   Water     8.86            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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