ChemSpider 2D Image | 2-[4-(4-Butyl-phenyl)-thiazol-2-yl]-3-(4-ethoxy-phenyl)-acrylonitrile | C24H24N2OS

2-[4-(4-Butyl-phenyl)-thiazol-2-yl]-3-(4-ethoxy-phenyl)-acrylonitrile

  • Molecular FormulaC24H24N2OS
  • Average mass388.525 Da
  • Monoisotopic mass388.160919 Da
  • ChemSpider ID4655072

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(4-Butylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[4-(4-Butylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-[4-(4-Butylphényl)-1,3-thiazol-2-yl]-3-(4-éthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
2-[4-(4-Butyl-phenyl)-thiazol-2-yl]-3-(4-ethoxy-phenyl)-acrylonitrile
2-Thiazoleacetonitrile, 4-(4-butylphenyl)-α-[(4-ethoxyphenyl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enenitrile
(E)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enenitrile
312757-76-9 [RN]

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

BAS 01279753 [DBID]
ZINC04843885 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 571.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.6±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.98
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 66650.36
    ACD/KOC (pH 5.5): 98730.98
    ACD/LogD (pH 7.4): 6.65
    ACD/BCF (pH 7.4): 66653.21
    ACD/KOC (pH 7.4): 98735.20
    Polar Surface Area: 74 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 340.2±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.002233
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020552 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 :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1646
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4390
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  1.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5860 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.537 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    :  3.61E+006
      Log Koc:  6.557 

 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 = 4.658 (BCF = 4.554e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.784E+008  hours   (1.577E+007 days)
    Half-Life from Model Lake : 4.128E+009  hours   (1.72E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00589         4.12         1000       
   Water     1.84            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 3.87e+003 hr

    Click to predict properties on the Chemicalize site


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