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

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

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID665526

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Benzyl-N-(2-methyl-2-propanyl)-4-phenyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-3-Benzyl-N-(2-methyl-2-propanyl)-4-phenyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-3-Benzyl-N-(2-méthyl-2-propanyl)-4-phényl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
2-Propanamine, 2-methyl-N-[(2Z)-4-phenyl-3-(phenylmethyl)-2(3H)-thiazolylidene]- [ACD/Index Name]
N-[(2Z)-3-Benzyl-4-phenyl-1,3-thiazol-2(3H)-ylidene]-2-methylpropan-2-amine
(Z)-N-(3-benzyl-4-phenylthiazol-2(3H)-ylidene)-2-methylpropan-2-amine
2-(2,2-dimethyl-1-azapropylidene)-4-phenyl-3-benzyl-1,3-thiazoline
300570-96-1 [RN]
N-[(2Z)-3-benzyl-4-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2-methylpropan-2-amine

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

CBDivE_005414 [DBID]
EU-0034947 [DBID]
ZINC00230280 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4702.37
    ACD/KOC (pH 5.5): 14717.44
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4793.71
    ACD/KOC (pH 7.4): 15003.31
    Polar Surface Area: 41 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 301.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.07308
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6663
   Biowin2 (Non-Linear Model)     :   0.5756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3357
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7063 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 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): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.302E+006
      Log Koc:  6.114 

 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 = 3.892 (BCF = 7801)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+006  hours   (1.036E+005 days)
    Half-Life from Model Lake : 2.711E+007  hours   (1.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00222         1.65         1000       
   Water     3.46            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  48.1            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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