ChemSpider 2D Image | 4-(2,4-Dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine | C12H14N2O2S

4-(2,4-Dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID698756

More details:






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

2-Thiazolamine, 4-(2,4-dimethoxyphenyl)-5-methyl- [ACD/Index Name]
4-(2,4-Dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2,4-Dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2,4-Diméthoxyphényl)-5-méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
117844-98-1 [RN]
2-Thiazolamine,4-(2,4-dimethoxyphenyl)-5-methyl-
4-(2,4-Dimethoxyphenyl)-5-methylthiazol-2-amine
MFCD03145141 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 387.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.2±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.29
ACD/KOC (pH 5.5): 550.96
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.35
ACD/KOC (pH 7.4): 607.41
Polar Surface Area: 86 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 204.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 9.63E-006 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):  35.87
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2672
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0971
 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):  0.00128 Pa (9.63E-006 mm Hg)
  Log Koa (Koawin est  ): 14.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  29.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0778 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6212 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  784.3
      Log Koc:  2.894 

 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 = 1.840 (BCF = 69.23)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+009  hours   (9.601E+007 days)
    Half-Life from Model Lake : 2.514E+010  hours   (1.047E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.33e-006       1.49         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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