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Search term: MF = 'C_{22}H_{19}BrN_{2}OS'
ChemSpider 2D Image | (2Z)-2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-(4-butoxyphenyl)acrylonitrile | C22H19BrN2OS

(2Z)-2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-(4-butoxyphenyl)acrylonitrile

  • Molecular FormulaC22H19BrN2OS
  • Average mass439.368 Da
  • Monoisotopic mass438.040131 Da
  • ChemSpider ID17475743

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-(4-butoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-[4-(4-Bromophényl)-1,3-thiazol-2-yl]-3-(4-butoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-2-[4-(4-Bromphenyl)-1,3-thiazol-2-yl]-3-(4-butoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, 4-(4-bromophenyl)-α-[(4-butoxyphenyl)methylene]-, (αZ)- [ACD/Index Name]
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-butoxyphenyl)prop-2-enenitrile
204640-60-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.90
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37766.68
    ACD/KOC (pH 5.5): 65747.06
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37767.18
    ACD/KOC (pH 7.4): 65747.93
    Polar Surface Area: 74 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 323.6±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.001442
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045542 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 :   8.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -10.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9754
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2376
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 17.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  4.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1215 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.613 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): 0.999 (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 = 4.544 (BCF = 3.501e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+009  hours   (6.161E+007 days)
    Half-Life from Model Lake : 1.613E+010  hours   (6.721E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00276         4.22         1000       
   Water     1.91            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

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