ChemSpider 2D Image | 3-(4-Butoxy-phenyl)-2-[4-(4-chloro-phenyl)-thiazol-2-yl]-acrylonitrile | C22H19ClN2OS

3-(4-Butoxy-phenyl)-2-[4-(4-chloro-phenyl)-thiazol-2-yl]-acrylonitrile

  • Molecular FormulaC22H19ClN2OS
  • Average mass394.917 Da
  • Monoisotopic mass394.090668 Da
  • ChemSpider ID5425322

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(4-Butoxyphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2Z)-3-(4-Butoxyphényl)-2-[4-(4-chlorophényl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-3-(4-Butoxyphenyl)-2-[4-(4-chlorphenyl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(4-butoxyphenyl)methylene]-4-(4-chlorophenyl)-, (αZ)- [ACD/Index Name]
3-(4-Butoxy-phenyl)-2-[4-(4-chloro-phenyl)-thiazol-2-yl]-acrylonitrile
(2E)-3-(4-butoxyphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
(Z)-3-(4-butoxyphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
214046-29-4 [RN]
AC1OF8W7
MolPort-000-796-382
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04006048 [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: 576.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.56
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 28067.89
    ACD/KOC (pH 5.5): 53163.27
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 28068.26
    ACD/KOC (pH 7.4): 53163.97
    Polar Surface Area: 74 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 319.4±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-009 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):  0.004425
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049025 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 :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0391
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6399
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1397 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.868E+006
      Log Koc:  6.271 

 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 = 4.355 (BCF = 2.265e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.555E+008  hours   (3.148E+007 days)
    Half-Life from Model Lake : 8.242E+009  hours   (3.434E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.00253         4.22         1000       
   Water     2.12            900          1000       
   Soil      42.3            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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