ChemSpider 2D Image | (2Z)-N-Ethyl-3-{[4-(methylsulfanyl)benzylidene]amino}-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2(3H)-imine | C22H25N3S2

(2Z)-N-Ethyl-3-{[4-(methylsulfanyl)benzylidene]amino}-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC22H25N3S2
  • Average mass395.584 Da
  • Monoisotopic mass395.148987 Da
  • ChemSpider ID3609284

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-Ethyl-3-{[4-(methylsulfanyl)benzyliden]amino}-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-N-Ethyl-3-{[4-(methylsulfanyl)benzylidene]amino}-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-N-Éthyl-3-{[4-(méthylsulfanyl)benzylidène]amino}-4-(2,4,5-triméthylphényl)-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
3(2H)-Thiazolamine, 2-(ethylimino)-N-[[4-(methylthio)phenyl]methylene]-4-(2,4,5-trimethylphenyl)-, (2Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.8±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 61242.19
ACD/KOC (pH 5.5): 92928.35
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 61244.28
ACD/KOC (pH 7.4): 92931.52
Polar Surface Area: 79 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 346.0±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  0.002294
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7232
   Biowin2 (Non-Linear Model)     :   0.2937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.0714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2444
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0254
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  8.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7924 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.006E+007
      Log Koc:  7.302 

 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 = 4.530 (BCF = 3.385e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+008  hours   (4.256E+006 days)
    Half-Life from Model Lake : 1.114E+009  hours   (4.643E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00147         2.37         1000       
   Water     1.26            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.03e+003 hr

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