ChemSpider 2D Image | 2-Nitroso-1,2-thiazolidine 1,1-dioxide | C3H6N2O3S

2-Nitroso-1,2-thiazolidine 1,1-dioxide

  • Molecular FormulaC3H6N2O3S
  • Average mass150.156 Da
  • Monoisotopic mass150.009918 Da
  • ChemSpider ID336552

More details:

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

1,1-Dioxyde de 2-nitroso-1,2-thiazolidine [French] [ACD/IUPAC Name]
2-Nitroso-1,2-thiazolidin-1,1-dioxid [German] [ACD/IUPAC Name]
2-Nitroso-1,2-thiazolidine 1,1-dioxide [ACD/IUPAC Name]
Isothiazolidine, 2-nitroso-, 1,1-dioxide [ACD/Index Name]

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

AIDS044160 [DBID]
AIDS-044160 [DBID]
NCI60_022359 [DBID]
NSC664911 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 251.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.7±22.6 °C
Index of Refraction: 1.660
Molar Refractivity: 31.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.39
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.39
Polar Surface Area: 75 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 81.7±7.0 dyne/cm
Molar Volume: 85.2±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000551  (Modified Grain method)
    Subcooled liquid VP: 0.00219 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):  1.455e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4782e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6761
   Biowin2 (Non-Linear Model)     :   0.7061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  0.292 Pa (0.00219 mm Hg)
  Log Koa (Koawin est  ): 4.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  3.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000371 
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  2.92E-007 

 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): 0.000596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.22
      Log Koc:  1.814 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2136  hours   (89.02 days)
    Half-Life from Model Lake : 2.341E+004  hours   (975.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.77            19           1000       
   Water     45.8            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 375 hr

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