ChemSpider 2D Image | 1,2-Thiazolidine | C3H7NS

1,2-Thiazolidine

  • Molecular FormulaC3H7NS
  • Average mass89.159 Da
  • Monoisotopic mass89.029922 Da
  • ChemSpider ID10609274

More details:






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

1,2-Thiazolidin [German] [ACD/IUPAC Name]
1,2-Thiazolidine [ACD/IUPAC Name]
1,2-Thiazolidine [French] [ACD/IUPAC Name]
Isothiazolidine [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 132.4±23.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 33.9±22.6 °C
Index of Refraction: 1.514
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.10
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.44
Polar Surface Area: 37 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 84.2±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.671e+004
       log Kow used: 0.19 (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 :   1.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.495E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7051
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5061
   Biowin6 (MITI Non-Linear Model):   0.6596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  679 Pa (5.09 mm Hg)
  Log Koa (Koawin est  ): 3.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E-009 
       Octanol/air (Koa) model:  6.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-007 
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  4.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4770 E-12 cm3/molecule-sec
      Half-Life =     0.794 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.4
      Log Koc:  1.829 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       37.1  hours   (1.546 days)
    Half-Life from Model Lake :      483.9  hours   (20.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.75            19           1000       
   Water     47.3            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 319 hr




                    

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