ChemSpider 2D Image | 2-[(2-Methoxyethyl)amino]-4(5H)-thiazolone | C6H10N2O2S

2-[(2-Methoxyethyl)amino]-4(5H)-thiazolone

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID12556543

More details:






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

2-[(2-Methoxyethyl)amino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2-Methoxyethyl)amino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2-Méthoxyéthyl)amino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2-[(2-Methoxyethyl)amino]-4(5H)-thiazolone
4(5H)-Thiazolone, 2-[(2-methoxyethyl)amino]- [ACD/Index Name]
938022-03-8 [RN]
2-(2-Methoxy-ethylimino)-thiazolidin-4-one
2-(3-methoxy-1-azapropylidene)-1,3-thiazolidin-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 43.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.43
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.43
Polar Surface Area: 76 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 127.4±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  3905
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9563e+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 :   8.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -11.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5274
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7921  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.3520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1366
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 11.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.0467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8033 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.01
      Log Koc:  1.256 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.673E+009  hours   (3.614E+008 days)
    Half-Life from Model Lake : 9.462E+010  hours   (3.942E+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       2.1e-006        11.8         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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