ChemSpider 2D Image | Ethanone, 1-(1,2,3,4-tetrahydro-1-quinolinyl)-2-(2-thiazolin-2-yl)thio- | C14H16N2OS2

Ethanone, 1-(1,2,3,4-tetrahydro-1-quinolinyl)-2-(2-thiazolin-2-yl)thio-

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID517082

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroquinoline
Ethanone, 1-(1,2,3,4-tetrahydro-1-quinolinyl)-2-(2-thiazolin-2-yl)thio-
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(4,5-dihydro-2-thiazolyl)thio]- [ACD/Index Name]
1-(1,2,3,4-tetrahydroquinolyl)-2-(1,3-thiazolin-2-ylthio)ethan-1-one
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4,5-dihydro-thiazol-2-ylsulfanyl)-ethanone
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethanone
More...

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

A2099/0088248 [DBID]
CDS1_002884 [DBID]
ChemDiv1_022660 [DBID]
DivK1c_003924 [DBID]
EU-0006796 [DBID]
ZINC00052979 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±28.2 °C
Index of Refraction: 1.701
Molar Refractivity: 82.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.90
ACD/KOC (pH 5.5): 970.97
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.63
ACD/KOC (pH 7.4): 977.73
Polar Surface Area: 83 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 214.3±7.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  12.63
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.505E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8732
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0743
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6894
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 14.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  78.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7333 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7569
      Log Koc:  3.879 

 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 = 2.034 (BCF = 108)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.708E+009  hours   (1.545E+008 days)
    Half-Life from Model Lake : 4.045E+010  hours   (1.686E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.64e-006       6.8          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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