ChemSpider 2D Image | 2-acetyl-2-methylthiazolidine | C6H11NOS

2-acetyl-2-methylthiazolidine

  • Molecular FormulaC6H11NOS
  • Average mass145.223 Da
  • Monoisotopic mass145.056137 Da
  • ChemSpider ID36693

More details:

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

1-(2-Methyl-1,3-thiazolidin-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1,3-thiazolidin-2-yl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1,3-thiazolidin-2-yl)éthanone [French] [ACD/IUPAC Name]
2-acetyl-2-methylthiazolidine
Ethanone, 1-(2-methyl-2-thiazolidinyl)- [ACD/Index Name]
1-(2-Methyl-2-thiazolidinyl)ethanone
1-(2-METHYL-2-THIAZOLIDINYL)-ETHANONE
1-(2-methylthiazolidin-2-yl)ethanone
51859-53-1 [RN]
Ethanone, 1-(2-methyl-2-thiazolidinyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1209996 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.9±25.9 °C
Index of Refraction: 1.497
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.72
Polar Surface Area: 54 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 133.9±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0464  (Modified Grain method)
    Subcooled liquid VP: 0.0829 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):  3.624e+004
       log Kow used: 1.58 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -4.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.4701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5390
   Biowin6 (MITI Non-Linear Model):   0.4485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1119
 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):  11.1 Pa (0.0829 mm Hg)
  Log Koa (Koawin est  ): 6.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  3.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  2.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9051 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.59
      Log Koc:  1.334 

 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 = 0.517 (BCF = 3.288)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1083  hours   (45.14 days)
    Half-Life from Model Lake : 1.192E+004  hours   (496.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           3.3          1000       
   Water     39.9            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 686 hr

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