ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone | C17H17NO2

3,4-Dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID619737

More details:






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

(3,4-Dihydro-2H-quinolin-1-yl)-(4-methoxy-phenyl)-methanone
3,4-Dihydro-1(2H)-chinolinyl(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone [ACD/IUPAC Name]
4-(3,4-dihydro-1(2H)-quinolinylcarbonyl)phenyl methyl ether
Methanone, (3,4-dihydro-1(2H)-quinolinyl)(4-methoxyphenyl)- [ACD/Index Name]
MFCD00724920 [MDL number]
1-(4-methoxybenzoyl)-1,2,3,4-tetrahydroquinoline
3,4-dihydro-2H-quinolin-1-yl-(4-methoxyphenyl)methanone
3,4-dihydroquinolin-1(2H)-yl(4-methoxyphenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00753117 [DBID]
MLS000106116 [DBID]
SMR000103086 [DBID]
ZINC00101666 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.7±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.63
    ACD/KOC (pH 5.5): 1575.13
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.63
    ACD/KOC (pH 7.4): 1575.13
    Polar Surface Area: 30 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 228.3±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) =  3.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  151.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
        Subcooled liquid VP: 7.53E-006 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):  18.16
           log Kow used: 3.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.611 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.57E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.419E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.53  (KowWin est)
      Log Kaw used:  -7.408  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.938
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0170
       Biowin2 (Non-Linear Model)     :   0.9912
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4212  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2886
       Biowin6 (MITI Non-Linear Model):   0.1605
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7586
     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):  0.001 Pa (7.53E-006 mm Hg)
      Log Koa (Koawin est  ): 10.938
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00299 
           Octanol/air (Koa) model:  0.0213 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0974 
           Mackay model           :  0.193 
           Octanol/air (Koa) model:  0.63 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.8318 E-12 cm3/molecule-sec
          Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.997 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1218
          Log Koc:  3.086 
    
     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 = 2.021 (BCF = 105)
           log Kow used: 3.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:     1E+006  hours   (4.168E+004 days)
        Half-Life from Model Lake : 1.091E+007  hours   (4.547E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.73  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.54  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       0.00774         5.99         1000       
       Water     11.8            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  0.915           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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