ChemSpider 2D Image | (2-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2-thienyl)methanone | C15H15NOS

(2-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2-thienyl)methanone

  • Molecular FormulaC15H15NOS
  • Average mass257.351 Da
  • Monoisotopic mass257.087433 Da
  • ChemSpider ID2201863

More details:

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

(2-Methyl-3,4-dihydro-1(2H)-chinolinyl)(2-thienyl)methanon [German] [ACD/IUPAC Name]
(2-Méthyl-3,4-dihydro-1(2H)-quinoléinyl)(2-thiényl)méthanone [French] [ACD/IUPAC Name]
(2-Methyl-3,4-dihydro-1(2H)-quinolinyl)(2-thienyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2-methyl-1(2H)-quinolinyl)-2-thienyl- [ACD/Index Name]
(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-thiophen-2-ylmethanone
(2-methyl-3,4-dihydroquinolin-1(2H)-yl)(thiophen-2-yl)methanone
2-methyl(1,2,3,4-tetrahydroquinolyl) 2-thienyl ketone
2-methyl-1-(2-thienylcarbonyl)-1,2,3,4-tetrahydroquinoline
2-methyl-1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinoline
304643-44-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40882767 [DBID]
Enamine_000619 [DBID]
MLS000062948 [DBID]
SMR000071635 [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: 407.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.9±26.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.36
    ACD/KOC (pH 5.5): 2006.43
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.37
    ACD/KOC (pH 7.4): 2006.50
    Polar Surface Area: 49 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 213.8±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  15.18
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.758E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6817
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3273 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1534
      Log Koc:  3.186 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.028E+004  hours   (3345 days)
    Half-Life from Model Lake : 8.759E+005  hours   (3.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0685          7.07         1000       
   Water     12.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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