ChemSpider 2D Image | 4-Phenyl-2-thiazoleethanamine | C11H12N2S

4-Phenyl-2-thiazoleethanamine

  • Molecular FormulaC11H12N2S
  • Average mass204.291 Da
  • Monoisotopic mass204.072113 Da
  • ChemSpider ID1234753

More details:

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

2-(4-Phenyl-1,3-thiazol-2-yl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Phenyl-1,3-thiazol-2-yl)ethanamine [ACD/IUPAC Name]
2-(4-Phényl-1,3-thiazol-2-yl)éthanamine [French] [ACD/IUPAC Name]
2-(4-phenyl-1,3-thiazol-2-yl)ethylamine
2-(4-Phenylthiazol-2-yl)ethanamine
2-(4-Phenyl-thiazol-2-yl)ethylamine
2-Thiazoleethanamine, 4-phenyl- [ACD/Index Name]
4-Phenyl-2-thiazoleethanamine
61887-92-1 [RN]
[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amine hydrocloride
More...

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

MFCD05221149 [DBID]
BAS 08321392 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 357.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.0±23.2 °C
    Index of Refraction: 1.611
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 16.71
    Polar Surface Area: 67 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 173.9±3.0 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) =  1.97
    Log Kow (Exper. database match) =  2.22
       Exper. Ref:  Young,RC et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  5384
       log Kow used: 2.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1170 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (exp database)
  Log Kaw used:  -8.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5632
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1833 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+004
      Log Koc:  4.167 

 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 = 1.009 (BCF = 10.22)
       log Kow used: 2.22 (expkow database)

 Volatilization from Water:
    Henry LC:  4.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+007  hours   (7.871E+005 days)
    Half-Life from Model Lake : 2.061E+008  hours   (8.586E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000397        6.55         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement