ChemSpider 2D Image | 1-(2-((2,5-dimethoxyphenyl)amino)-4-methylthiazol-5-yl)ethanone | C14H16N2O3S

1-(2-((2,5-dimethoxyphenyl)amino)-4-methylthiazol-5-yl)ethanone

  • Molecular FormulaC14H16N2O3S
  • Average mass292.353 Da
  • Monoisotopic mass292.088165 Da
  • ChemSpider ID762197

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

1-(2-((2,5-dimethoxyphenyl)amino)-4-methylthiazol-5-yl)ethanone
1-{2-[(2,5-Dimethoxyphenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanon [German] [ACD/IUPAC Name]
1-{2-[(2,5-Dimethoxyphenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone [ACD/IUPAC Name]
1-{2-[(2,5-Diméthoxyphényl)amino]-4-méthyl-1,3-thiazol-5-yl}éthanone [French] [ACD/IUPAC Name]
398472-44-1 [RN]
Ethanone, 1-[2-[(2,5-dimethoxyphenyl)amino]-4-methyl-5-thiazolyl]- [ACD/Index Name]
[398472-44-1] [RN]
1-[2-(2,5-Dimethoxyanilino)-4-methyl-1,3-thiazol-5-yl]-1-ethanone
1-[2-(2,5-Dimethoxyanilino)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
1-[2-(2,5-dimethoxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00440433 [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: 452.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 78.00
    ACD/KOC (pH 5.5): 786.78
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.09
    ACD/KOC (pH 7.4): 787.62
    Polar Surface Area: 89 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 234.0±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  26.12
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2046  (months      )
   Biowin4 (Primary Survey Model) :   3.3811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3744
 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):  0.000697 Pa (5.23E-006 mm Hg)
  Log Koa (Koawin est  ): 15.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0043 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8972 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.3
      Log Koc:  2.388 

 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 = 0.909 (BCF = 8.117)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+011  hours   (7.945E+009 days)
    Half-Life from Model Lake :  2.08E+012  hours   (8.667E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       3.13e-008       1.27         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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