ChemSpider 2D Image | 4-(2-Methoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one | C20H17NO2

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

  • Molecular FormulaC20H17NO2
  • Average mass303.354 Da
  • Monoisotopic mass303.125916 Da
  • ChemSpider ID2138544

More details:

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

4-(2-Methoxyphenyl)-3,4-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4-(2-Méthoxyphényl)-3,4-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(2-Methoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 3,4-dihydro-4-(2-methoxyphenyl)- [ACD/Index Name]
(4S)-4-(2-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
301321-42-6 [RN]
4-(2-methoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one
4-(2-methoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
4-(2-Methoxy-phenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
AC1MEYO2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11571907 [DBID]
BAS 00619620 [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: 502.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.0±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1490.94
    ACD/KOC (pH 5.5): 6503.64
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1490.97
    ACD/KOC (pH 7.4): 6503.81
    Polar Surface Area: 38 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 251.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  5.374
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9999
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2241
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7890
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7468 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+005
      Log Koc:  5.164 

 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 = 2.311 (BCF = 204.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.284E+008  hours   (3.035E+007 days)
    Half-Life from Model Lake : 7.946E+009  hours   (3.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000717        2.52         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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