ChemSpider 2D Image | (5-Methyl-4,5-dihydro-thiazol-2-yl)-phenethyl-amine | C12H16N2S

(5-Methyl-4,5-dihydro-thiazol-2-yl)-phenethyl-amine

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID2239195

More details:

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

(5-Methyl-4,5-dihydro-thiazol-2-yl)-phenethyl-amine
2-Thiazolamine, 4,5-dihydro-5-methyl-N-(2-phenylethyl)- [ACD/Index Name]
5-Methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-Methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-Méthyl-N-(2-phényléthyl)-4,5-dihydro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
MFCD00851903 [MDL number]
355156-11-5 [RN]
HR-0327

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

Enamine_003536 [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: 354.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 168.0±25.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 66.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.73
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 21.70
    ACD/KOC (pH 7.4): 263.18
    Polar Surface Area: 50 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 191.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000333 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):  21.5
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.311E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8254
   Biowin2 (Non-Linear Model)     :   0.9052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3212
 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):  0.0444 Pa (0.000333 mm Hg)
  Log Koa (Koawin est  ): 11.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-005 
       Octanol/air (Koa) model:  0.046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1924 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.904E+004
      Log Koc:  4.280 

 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 = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+006  hours   (4.94E+004 days)
    Half-Life from Model Lake : 1.293E+007  hours   (5.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00514         2.73         1000       
   Water     11.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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