ChemSpider 2D Image | 2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C22H17BrN2O2S

2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC22H17BrN2O2S
  • Average mass453.352 Da
  • Monoisotopic mass452.019409 Da
  • ChemSpider ID3005379

More details:

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

2-{[2-(4-Bromophényl)-2-oxoéthyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-{[2-(4-Bromphenyl)-2-oxoethyl]sulfanyl}-4-(2-furyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-[[2-(4-bromophenyl)-2-oxoethyl]thio]-4-(2-furanyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-4-furan-2-yl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
2-[2-(4-bromophenyl)-2-oxoethylthio]-4-(2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
94639-55-1 [RN]

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

A0728/0033966 [DBID]
AE-848/32950060 [DBID]
ZINC03090206 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 612.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.3±31.5 °C
    Index of Refraction: 1.686
    Molar Refractivity: 112.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9680.81
    ACD/KOC (pH 5.5): 24814.43
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9680.89
    ACD/KOC (pH 7.4): 24814.62
    Polar Surface Area: 92 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 72.7±5.0 dyne/cm
    Molar Volume: 295.9±5.0 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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-012  (Modified Grain method)
    Subcooled liquid VP: 6.5E-010 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):  0.00364
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -10.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6900
   Biowin2 (Non-Linear Model)     :   0.1979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2789
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0404
 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):  8.67E-008 Pa (6.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.6 
       Octanol/air (Koa) model:  3.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7605 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.345E+005
      Log Koc:  5.921 

 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 = 3.262 (BCF = 1828)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.197E+009  hours   (1.749E+008 days)
    Half-Life from Model Lake : 4.579E+010  hours   (1.908E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000628        3.9          1000       
   Water     0.977           4.32e+003    1000       
   Soil      57.2            8.64e+003    1000       
   Sediment  41.8            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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