ChemSpider 2D Image | 4-Sulfanyl-2-azetidinone | C3H5NOS

4-Sulfanyl-2-azetidinone

  • Molecular FormulaC3H5NOS
  • Average mass103.143 Da
  • Monoisotopic mass103.009186 Da
  • ChemSpider ID14600826

More details:

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

2-Azetidinone, 4-mercapto- [ACD/Index Name]
4-Sulfanyl-2-azetidinon [German] [ACD/IUPAC Name]
4-Sulfanyl-2-azetidinone [ACD/IUPAC Name]
4-Sulfanyl-2-azétidinone [French] [ACD/IUPAC Name]
4-Sulfanylazetidin-2-one
64571-55-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 25.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.91
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.04
Polar Surface Area: 68 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 79.0±5.0 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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00328  (Modified Grain method)
    Subcooled liquid VP: 0.00837 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):  1.397e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1129e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.186E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9170  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5641
   Biowin6 (MITI Non-Linear Model):   0.6321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1876
 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):  1.12 Pa (0.00837 mm Hg)
  Log Koa (Koawin est  ): 5.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.71E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9902 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.81
      Log Koc:  1.170 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3304  hours   (137.7 days)
    Half-Life from Model Lake : 3.613E+004  hours   (1506 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           2.42         1000       
   Water     47.3            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 350 hr

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