ChemSpider 2D Image | (3E)-3-(Methoxyimino)-1-[2-(methylamino)-1,3-thiazol-5-yl]-1-propanone | C8H11N3O2S


  • Molecular FormulaC8H11N3O2S
  • Average mass213.257 Da
  • Monoisotopic mass213.057190 Da
  • ChemSpider ID7910812
  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(Methoxyimino)-1-[2-(methylamino)-1,3-thiazol-5-yl]-1-propanon [German] [ACD/IUPAC Name]
(3E)-3-(Methoxyimino)-1-[2-(methylamino)-1,3-thiazol-5-yl]-1-propanone [ACD/IUPAC Name]
(3E)-3-(Méthoxyimino)-1-[2-(méthylamino)-1,3-thiazol-5-yl]-1-propanone [French] [ACD/IUPAC Name]
5-Thiazolepropanal, 2-(methylamino)-β-oxo-, α-(O-methyloxime) [ACD/Index Name]
3-[2-(methylamino)-1,3-thiazol-5-yl]-3-oxopropanal O-methyloxime
338413-96-0 [RN]
MFCD00974281 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.3±30.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 55.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.35
    ACD/KOC (pH 5.5): 63.97
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.36
    ACD/KOC (pH 7.4): 64.27
    Polar Surface Area: 92 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 163.5±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) =  0.14
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  327.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  113.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.89E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000437 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):  2.834e+004
           log Kow used: 0.14 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  72179 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.832E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.14  (KowWin est)
      Log Kaw used:  -11.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.389
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4191
       Biowin2 (Non-Linear Model)     :   0.0847
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4095  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0455
       Biowin6 (MITI Non-Linear Model):   0.0283
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2281
     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):  0.0583 Pa (0.000437 mm Hg)
      Log Koa (Koawin est  ): 11.389
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.15E-005 
           Octanol/air (Koa) model:  0.0601 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00186 
           Mackay model           :  0.0041 
           Octanol/air (Koa) model:  0.828 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.6837 E-12 cm3/molecule-sec
          Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.014 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00298 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  119.3
          Log Koc:  2.077 
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.14 (estimated)
     Volatilization from Water:
        Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.196E+009  hours   (2.582E+008 days)
        Half-Life from Model Lake : 6.759E+010  hours   (2.816E+009 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.92e-006       24           1000       
       Water     45.5            900          1000       
       Soil      54.4            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 985 hr

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