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ChemSpider 2D Image | 1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinoline | C17H17NO2

1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinoline

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID660548

More details:

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

1-(3-methoxybenzoyl)-1,2,3,4-tetrahydroquinoline
1-(3-methoxybenzoyl)-3,4-dihydro-2H-quinoline
3,4-Dihydro-1(2H)-chinolinyl(3-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl(3-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl(3-methoxyphenyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-1(2H)-quinolinyl)(3-methoxyphenyl)- [ACD/Index Name]
(3,4-Dihydro-2H-quinolin-1-yl)-(3-methoxy-phenyl)-methanone
1-[(3-methoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinoline
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
3,4-dihydroquinolin-1(2H)-yl(3-methoxyphenyl)methanone
More...

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

MLS000053671 [DBID]
SMR000064360 [DBID]
ZINC00209630 [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: 442.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±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): 205.53
    ACD/KOC (pH 5.5): 1574.59
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.53
    ACD/KOC (pH 7.4): 1574.59
    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 =  32.2929 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.975 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       0.00779         7.95         1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.911           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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