ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-3-methyl-2-buten-1-one | C14H17NO

1-(3,4-Dihydro-1(2H)-quinolinyl)-3-methyl-2-buten-1-one

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID639358

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-3-methyl-2-buten-1-on [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-3-méthyl-2-butén-1-one [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-3-methyl-2-buten-1-one [ACD/IUPAC Name]
1-(3,4-Dihydroquinolin-1(2H)-yl)-3-methylbut-2-en-1-one
2-Buten-1-one, 1-(3,4-dihydro-1(2H)-quinolinyl)-3-methyl- [ACD/Index Name]
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-en-1-one
1-(3-methyl-2-butenoyl)-1,2,3,4-tetrahydroquinoline
15745-16-1 [RN]
3-methyl-1-(1,2,3,4-tetrahydroquinolyl)but-2-en-1-one
AC1LE8A3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000088996 [DBID]
SMR000073284 [DBID]
ZINC00145674 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 320.1±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 138.6±10.8 °C
    Index of Refraction: 1.558
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 79.96
    ACD/KOC (pH 5.5): 801.09
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 79.96
    ACD/KOC (pH 7.4): 801.12
    Polar Surface Area: 20 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 201.5±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  71.93
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9099
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7080
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 8.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  8.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0863 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989.6
      Log Koc:  2.995 

 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 = 1.739 (BCF = 54.8)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8106  hours   (337.8 days)
    Half-Life from Model Lake : 8.855E+004  hours   (3690 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0852          2.1          1000       
   Water     18.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.612           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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