ChemSpider 2D Image | 4-(4-Methoxy-phenyl)-5-methyl-thiazol-2-ylamine | C11H12N2OS

4-(4-Methoxy-phenyl)-5-methyl-thiazol-2-ylamine

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID533063

More details:

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

105512-88-7 [RN]
2-Thiazolamine, 4-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2(3H)-imine
4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-5-méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-ylamine
4-(4-Methoxy-phenyl)-5-methyl-thiazol-2-ylamine
[105512-88-7] [RN]
2-Amino-4-(4-methoxyphenyl)-5-methylthiazole
More...

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

MFCD00771813 [DBID]
BAS 02556608 [DBID]
IFLab1_000203 [DBID]
IFLab1_000673 [DBID]
ZERO/000245 [DBID]
ZINC00052602 [DBID]
ZINC04069950 [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: 384.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±24.6 °C
Index of Refraction: 1.618
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 23.54
ACD/KOC (pH 5.5): 306.26
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.74
ACD/KOC (pH 7.4): 412.97
Polar Surface Area: 76 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 180.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-005 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):  61.23
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.6898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0968
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7280 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 1.778 (BCF = 59.98)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+008  hours   (5.332E+006 days)
    Half-Life from Model Lake : 1.396E+009  hours   (5.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       5.25e-005       14.5         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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