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ChemSpider 2D Image | (2Z)-3-Benzyl-N-mesityl-4-methyl-1,3-thiazol-2(3H)-imine | C20H22N2S

(2Z)-3-Benzyl-N-mesityl-4-methyl-1,3-thiazol-2(3H)-imine

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID3288994
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Benzyl-N-mesityl-4-methyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-3-Benzyl-N-mesityl-4-methyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-3-Benzyl-N-mésityl-4-méthyl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
Benzenamine, 2,4,6-trimethyl-N-[(2Z)-4-methyl-3-(phenylmethyl)-2(3H)-thiazolylidene]- [ACD/Index Name]
N-[(2Z)-3-Benzyl-4-methyl-1,3-thiazol-2(3H)-ylidene]-2,4,6-trimethylaniline
(Z)-3-benzyl-N-mesityl-4-methylthiazol-2(3H)-imine
(Z)-N-(3-benzyl-4-methylthiazol-2(3H)-ylidene)-2,4,6-trimethylaniline
402946-44-5 [RN]
4-methyl-3-benzyl-2-[(2,4,6-trimethylphenyl)azamethylene]-1,3-thiazoline

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

ChemDiv3_002732 [DBID]
EU-0009314 [DBID]
ZINC02677324 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 487.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8611.52
ACD/KOC (pH 5.5): 22819.09
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8613.03
ACD/KOC (pH 7.4): 22823.10
Polar Surface Area: 41 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 295.5±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  2.601
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8861
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1144
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8895
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.9710 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+006
      Log Koc:  6.122 

 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 = 3.402 (BCF = 2524)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.913E+005  hours   (2.047E+004 days)
    Half-Life from Model Lake :  5.36E+006  hours   (2.233E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0131          1.41         1000       
   Water     7.18            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  32.8            8.1e+003     0          
     Persistence Time: 2.18e+003 hr




                    

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