ChemSpider 2D Image | (2Z)-3-[2-(Methylsulfanyl)-3-quinolinyl]-2-phenylacrylonitrile | C19H14N2S

(2Z)-3-[2-(Methylsulfanyl)-3-quinolinyl]-2-phenylacrylonitrile

  • Molecular FormulaC19H14N2S
  • Average mass302.393 Da
  • Monoisotopic mass302.087769 Da
  • ChemSpider ID1222830

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[2-(Methylsulfanyl)-3-chinolinyl]-2-phenylacrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[2-(Méthylsulfanyl)-3-quinoléinyl]-2-phénylacrylonitrile [French] [ACD/IUPAC Name]
(2Z)-3-[2-(Methylsulfanyl)-3-quinolinyl]-2-phenylacrylonitrile [ACD/IUPAC Name]
Benzeneacetonitrile, α-[[2-(methylthio)-3-quinolinyl]methylene]-, (αZ)- [ACD/Index Name]
(2Z)-3-[2-(methylsulfanyl)quinolin-3-yl]-2-phenylprop-2-enenitrile
(Z)-3-[2-(methylsulfanyl)-3-quinolinyl]-2-phenyl-2-propenenitrile
1164476-25-8 [RN]
MFCD02571154 [MDL number]

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

MLS000546549 [DBID]
SMR000179947 [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: 477.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.6±28.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 93.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3628.16
    ACD/KOC (pH 5.5): 12291.57
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3628.47
    ACD/KOC (pH 7.4): 12292.62
    Polar Surface Area: 62 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 242.7±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  0.5062
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4892 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -8.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0387
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0531
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4989 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.474E+005
      Log Koc:  5.651 

 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 = 3.002 (BCF = 1004)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+007  hours   (1.061E+006 days)
    Half-Life from Model Lake : 2.777E+008  hours   (1.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00249         5.11         1000       
   Water     9.04            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement