ChemSpider 2D Image | 3-(Nitromethyl)tetrahydrothiophene 1,1-dioxide | C5H9NO4S

3-(Nitromethyl)tetrahydrothiophene 1,1-dioxide

  • Molecular FormulaC5H9NO4S
  • Average mass179.194 Da
  • Monoisotopic mass179.025223 Da
  • ChemSpider ID2109074

More details:






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

1,1-Dioxyde de 3-(nitrométhyl)tétrahydrothiophène [French] [ACD/IUPAC Name]
3-(Nitromethyl)tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Nitromethyl)tetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
3-Nitromethyl-tetrahydro-thiophene 1,1-dioxide
Thiophene, tetrahydro-3-(nitromethyl)-, 1,1-dioxide [ACD/Index Name]
17133-79-8 [RN]
3-(nitromethyl)-1??-thiolane-1,1-dione
3-(nitromethyl)-1λ6-thiolane-1,1-dione
3-(nitromethyl)thiolane 1,1-dioxide
3-(nitromethyl)thiolane-1,1-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00312701 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 426.5±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.7±21.2 °C
    Index of Refraction: 1.500
    Molar Refractivity: 38.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.27
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.80
    Polar Surface Area: 88 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 129.1±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) =  -0.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  294.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  89.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000619  (Modified Grain method)
        Subcooled liquid VP: 0.00256 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):  8.75e+004
           log Kow used: -0.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7661e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.68E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.668E-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:  -6.823  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.133
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6622
       Biowin2 (Non-Linear Model)     :   0.6140
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8032  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3001
       Biowin6 (MITI Non-Linear Model):   0.1628
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5415
     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):  0.341 Pa (0.00256 mm Hg)
      Log Koa (Koawin est  ): 6.133
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.79E-006 
           Octanol/air (Koa) model:  3.33E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000317 
           Mackay model           :  0.000703 
           Octanol/air (Koa) model:  2.67E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.7671 E-12 cm3/molecule-sec
          Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.053 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00051 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  44.99
          Log Koc:  1.653 
    
     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:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.13E+005  hours   (8874 days)
        Half-Life from Model Lake : 2.323E+006  hours   (9.681E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0837          20.1         1000       
       Water     39.2            360          1000       
       Soil      60.6            720          1000       
       Sediment  0.0719          3.24e+003    0          
         Persistence Time: 566 hr
    
    
    
    
                        

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