ChemSpider 2D Image | 1-(4-METHYL-2-(METHYLAMINO)THIAZOL-5-YL)ETHANONE | C7H10N2OS

1-(4-METHYL-2-(METHYLAMINO)THIAZOL-5-YL)ETHANONE

  • Molecular FormulaC7H10N2OS
  • Average mass170.232 Da
  • Monoisotopic mass170.051376 Da
  • ChemSpider ID11620598

More details:

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

1-(4-METHYL-2-(METHYLAMINO)THIAZOL-5-YL)ETHANONE
1-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]ethanone [ACD/IUPAC Name]
1-[4-Méthyl-2-(méthylamino)-1,3-thiazol-5-yl]éthanone [French] [ACD/IUPAC Name]
94284-66-9 [RN]
Ethanone, 1-[4-methyl-2-(methylamino)-5-thiazolyl]- [ACD/Index Name]
1-(4-methyl-2-(methylamino)thiazol-5-yl)ethan-1-one
1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]ethan-1-one
DS-12936
MFCD08236737
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 281.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 124.3±25.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.38
    ACD/KOC (pH 5.5): 158.02
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.65
    ACD/KOC (pH 7.4): 163.02
    Polar Surface Area: 70 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 139.4±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00634 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):  2632
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6549e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -9.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4943
   Biowin2 (Non-Linear Model)     :   0.2330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3645
 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):  0.845 Pa (0.00634 mm Hg)
  Log Koa (Koawin est  ): 11.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  0.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9028 E-12 cm3/molecule-sec
      Half-Life =     3.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.27
      Log Koc:  1.211 

 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 = -0.307 (BCF = 0.4931)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+008  hours   (5.331E+006 days)
    Half-Life from Model Lake : 1.396E+009  hours   (5.816E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.62e-005       88.4         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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