ChemSpider 2D Image | (2E)-[4-(4-Biphenylyl)-1,3-thiazol-2-yl][(2-methylphenyl)hydrazono]acetonitrile | C24H18N4S

(2E)-[4-(4-Biphenylyl)-1,3-thiazol-2-yl][(2-methylphenyl)hydrazono]acetonitrile

  • Molecular FormulaC24H18N4S
  • Average mass394.491 Da
  • Monoisotopic mass394.125214 Da
  • ChemSpider ID4798888

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-[4-(4-Biphenylyl)-1,3-thiazol-2-yl][(2-methylphenyl)hydrazono]acetonitril [German] [ACD/IUPAC Name]
(2E)-[4-(4-Biphenylyl)-1,3-thiazol-2-yl][(2-methylphenyl)hydrazono]acetonitrile [ACD/IUPAC Name]
(2E)-[4-(4-Biphénylyl)-1,3-thiazol-2-yl][(2-méthylphényl)hydrazono]acétonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, 4-[1,1'-biphenyl]-4-yl-α-[2-(2-methylphenyl)hydrazinylidene]-, (αE)- [ACD/Index Name]
(2E)-[4-(biphenyl-4-yl)-1,3-thiazol-2-yl][2-(2-methylphenyl)hydrazinylidene]ethanenitrile
(2E)-N-(2-methylanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
(4-Biphenyl-4-yl-thiazol-2-yl)-(o-tolyl-hydrazono)-acetonitrile
(E)-4-([1,1'-biphenyl]-4-yl)-N'-(o-tolyl)thiazole-2-carbohydrazonoyl cyanide
(E)-4-{[1,1'-biphenyl]-4-yl}-N-(2-methylphenyl)-1,3-thiazole-2-carbohydrazonoyl cyanide
477188-15-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 603.1±63.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.6±33.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 10425.07
    ACD/KOC (pH 5.5): 23051.16
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 511.12
    ACD/KOC (pH 7.4): 1130.15
    Polar Surface Area: 89 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 329.2±7.0 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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-013  (Modified Grain method)
    Subcooled liquid VP: 9.98E-011 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):  0.003899
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062471 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 :   5.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.1497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2333
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6535
 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):  1.33E-008 Pa (9.98E-011 mm Hg)
  Log Koa (Koawin est  ): 16.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1E+004 
   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 =  61.1536 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.972E+006
      Log Koc:  6.697 

 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 = 4.646 (BCF = 4.425e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+008  hours   (9.3E+006 days)
    Half-Life from Model Lake : 2.435E+009  hours   (1.015E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0288          4.2          1000       
   Water     1.52            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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