ChemSpider 2D Image | 4-(4-Morpholinyl)-1,3-thiazol-2(5H)-one | C7H10N2O2S

4-(4-Morpholinyl)-1,3-thiazol-2(5H)-one

  • Molecular FormulaC7H10N2O2S
  • Average mass186.232 Da
  • Monoisotopic mass186.046295 Da
  • ChemSpider ID670873

More details:

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

2(5H)-Thiazolone, 4-(4-morpholinyl)- [ACD/Index Name]
4-(4-Morpholinyl)-1,3-thiazol-2(5H)-on [German] [ACD/IUPAC Name]
4-(4-Morpholinyl)-1,3-thiazol-2(5H)-one [ACD/IUPAC Name]
4-(4-Morpholinyl)-1,3-thiazol-2(5H)-one [French] [ACD/IUPAC Name]
4-(morpholin-4-yl)-1,3-thiazol-2(5H)-one
313266-13-6 [RN]
4-morpholin-4-yl-5H-1,3-thiazol-2-one
AC1LG933
AGN-PC-0JW4IU
CCG-15447
More...

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

MLS000081842 [DBID]
SMR000060426 [DBID]
ZINC00244586 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 315.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.3±30.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 46.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.59
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.61
    Polar Surface Area: 67 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 121.9±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000358 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):  1.464e+005
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -7.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2582
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0212
 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):  0.0477 Pa (0.000358 mm Hg)
  Log Koa (Koawin est  ): 6.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-005 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8335 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.6
      Log Koc:  2.103 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+006  hours   (4.487E+004 days)
    Half-Life from Model Lake : 1.175E+007  hours   (4.895E+005 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       0.0163          1.78         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 555 hr

    Click to predict properties on the Chemicalize site


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