ChemSpider 2D Image | (2E)-3-(2-Chloro-8-methyl-3-quinolinyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile | C23H16ClN3OS

(2E)-3-(2-Chloro-8-methyl-3-quinolinyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC23H16ClN3OS
  • Average mass417.911 Da
  • Monoisotopic mass417.070251 Da
  • ChemSpider ID4823176

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Chlor-8-methyl-3-chinolinyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(2-Chloro-8-méthyl-3-quinoléinyl)-2-[4-(4-méthoxyphényl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-(2-Chloro-8-methyl-3-quinolinyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(2-chloro-8-methyl-3-quinolinyl)methylene]-4-(4-methoxyphenyl)-, (αE)- [ACD/Index Name]
(E)-3-(2-chloro-8-methylquinolin-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
384846-34-8 [RN]
ZBGIIVGLOZMPJW-WOJGMQOQSA-N

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

AE-848/36500002 [DBID]
ZINC08400177 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 332.8±34.3 °C
    Index of Refraction: 1.693
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10753.93
    ACD/KOC (pH 5.5): 26753.67
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10754.07
    ACD/KOC (pH 7.4): 26754.03
    Polar Surface Area: 87 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 313.4±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.01466
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058396 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 :   5.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -12.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8537  (months      )
   Biowin4 (Primary Survey Model) :   3.0228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1361
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7719
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  6.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3604 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.103 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.581E+006
      Log Koc:  6.747 

 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 = 3.757 (BCF = 5719)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+011  hours   (8.496E+009 days)
    Half-Life from Model Lake : 2.224E+012  hours   (9.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000214        4.83         1000       
   Water     2.98            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

    Click to predict properties on the Chemicalize site


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