ChemSpider 2D Image | 5-[(E)-2-Anilinovinyl]-3-(methylsulfanyl)-1,2-thiazole-4-carbonitrile | C13H11N3S2

5-[(E)-2-Anilinovinyl]-3-(methylsulfanyl)-1,2-thiazole-4-carbonitrile

  • Molecular FormulaC13H11N3S2
  • Average mass273.376 Da
  • Monoisotopic mass273.039429 Da
  • ChemSpider ID4603480

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Isothiazolecarbonitrile, 3-(methylthio)-5-[(E)-2-(phenylamino)ethenyl]- [ACD/Index Name]
5-[(E)-2-Anilinovinyl]-3-(methylsulfanyl)-1,2-thiazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(E)-2-Anilinovinyl]-3-(methylsulfanyl)-1,2-thiazole-4-carbonitrile [ACD/IUPAC Name]
5-[(E)-2-Anilinovinyl]-3-(méthylsulfanyl)-1,2-thiazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-(methylsulfanyl)-5-[(E)-2-(phenylamino)ethenyl]-1,2-thiazole-4-carbonitrile
338417-45-1 [RN]
5-(2-anilinovinyl)-3-(methylsulfanyl)-4-isothiazolecarbonitrile
MFCD00138508 [MDL number]

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

ZINC01387327 [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: 404.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.2±28.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 77.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.01
    ACD/KOC (pH 5.5): 993.46
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.01
    ACD/KOC (pH 7.4): 993.48
    Polar Surface Area: 102 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 206.8±5.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-006 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):  17.23
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -10.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8187
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1333
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0727
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9588 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.5188 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5058
      Log Koc:  3.704 

 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 = 1.772 (BCF = 59.1)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+009  hours   (5.495E+007 days)
    Half-Life from Model Lake : 1.439E+010  hours   (5.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       7.95e-006       2.89         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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