ChemSpider 2D Image | 2-(Nitromethylene)-1,3-dithiolane | C4H5NO2S2

2-(Nitromethylene)-1,3-dithiolane

  • Molecular FormulaC4H5NO2S2
  • Average mass163.218 Da
  • Monoisotopic mass162.976166 Da
  • ChemSpider ID10004410

More details:

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

1,3-Dithiolane, 2-(nitromethylene)- [ACD/Index Name]
2-(Nitromethylen)-1,3-dithiolan [German] [ACD/IUPAC Name]
2-(Nitromethylene)-1,3-dithiolane [ACD/IUPAC Name]
2-(Nitrométhylène)-1,3-dithiolane [French] [ACD/IUPAC Name]
2-(nitromethylidene)-1,3-dithiolane
2080-45-7 [RN]
2-Nitromethylene-[1,3]dithiolane
STK330641

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 288.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 127.9±27.3 °C
    Index of Refraction: 1.780
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.52
    ACD/KOC (pH 5.5): 212.41
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.52
    ACD/KOC (pH 7.4): 212.41
    Polar Surface Area: 96 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 86.1±3.0 dyne/cm
    Molar Volume: 101.2±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00468  (Modified Grain method)
    Subcooled liquid VP: 0.0142 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):  4039
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28420 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -5.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6698
   Biowin2 (Non-Linear Model)     :   0.6662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5225
 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):  1.89 Pa (0.0142 mm Hg)
  Log Koa (Koawin est  ): 6.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3798 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.9
      Log Koc:  2.272 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+004  hours   (713.2 days)
    Half-Life from Model Lake : 1.868E+005  hours   (7785 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.494           7.89         1000       
   Water     39.3            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 452 hr

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