ChemSpider 2D Image | 2-{4-[2-(Benzylsulfanyl)-5-methylphenyl]-1,3-thiazol-2-yl}-N-methylethanamine | C20H22N2S2

2-{4-[2-(Benzylsulfanyl)-5-methylphenyl]-1,3-thiazol-2-yl}-N-methylethanamine

  • Molecular FormulaC20H22N2S2
  • Average mass354.532 Da
  • Monoisotopic mass354.122437 Da
  • ChemSpider ID3145115

More details:

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

2-{4-[2-(Benzylsulfanyl)-5-methylphenyl]-1,3-thiazol-2-yl}-N-methylethanamin [German] [ACD/IUPAC Name]
2-{4-[2-(Benzylsulfanyl)-5-methylphenyl]-1,3-thiazol-2-yl}-N-methylethanamine [ACD/IUPAC Name]
2-{4-[2-(Benzylsulfanyl)-5-méthylphényl]-1,3-thiazol-2-yl}-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-Thiazoleethanamine, N-methyl-4-[5-methyl-2-[(phenylmethyl)thio]phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 11.86
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 41.74
ACD/KOC (pH 7.4): 138.82
Polar Surface Area: 78 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 294.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  1.799
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2554
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1818
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  4.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3358 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.238E+006
      Log Koc:  6.627 

 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 = 3.373 (BCF = 2363)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.357E+009  hours   (1.816E+008 days)
    Half-Life from Model Lake : 4.753E+010  hours   (1.981E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       4.22e-005       2.51         1000       
   Water     6.61            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  27.9            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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