ChemSpider 2D Image | 2-(tert-Butylamino)-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium | C20H23N2S

2-(tert-Butylamino)-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium

  • Molecular FormulaC20H23N2S
  • Average mass323.474 Da
  • Monoisotopic mass323.157654 Da
  • ChemSpider ID2110908

  • Charge - Charge

More details:

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

2-(tert-Butylamino)-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium
3-(4-Methylphenyl)-2-[(2-methyl-2-propanyl)amino]-4-phenyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-[(2-methyl-2-propanyl)amino]-4-phenyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-(4-Méthylphényl)-2-[(2-méthyl-2-propanyl)amino]-4-phényl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 2-[(1,1-dimethylethyl)amino]-3-(4-methylphenyl)-4-phenyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 44 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.88E-007 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):  0.01363
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23191 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3586
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.0556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2154
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1226
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1622 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.455E+005
      Log Koc:  5.538 

 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 = 4.544 (BCF = 3.502e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.921E+008  hours   (2.05E+007 days)
    Half-Life from Model Lake : 5.368E+009  hours   (2.237E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       1.88e-005       21.1         1000       
   Water     1.37            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

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