ChemSpider 2D Image | Tetrahydro-3,4-thiophenediamine 1,1-dioxide | C4H10N2O2S

Tetrahydro-3,4-thiophenediamine 1,1-dioxide

  • Molecular FormulaC4H10N2O2S
  • Average mass150.199 Da
  • Monoisotopic mass150.046295 Da
  • ChemSpider ID2347581

More details:

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

1,1-Dioxyde de tétrahydro-3,4-thiophènediamine [French] [ACD/IUPAC Name]
3,4-Thiophenediamine, tetrahydro-, 1,1-dioxide [ACD/Index Name]
85105-75-5 [RN]
Tetrahydro-3,4-thiophendiamin-1,1-dioxid [German] [ACD/IUPAC Name]
Tetrahydro-3,4-thiophenediamine 1,1-dioxide [ACD/IUPAC Name]
1,1-DIOXO-TETRAHYDRO-1L6-THIOPHENE-3,4-DIAMINE
1,1-Dioxo-tetrahydro-1λ*6*-thiophene-3,4-diamine
1,1-dioxothiolane-3,4-diamine
3,4-diamino-1??-thiolane-1,1-dione
3,4-diamino-1-hydroxythiolan-1-one
More...

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

BAS 00120528 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 378.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.4±27.9 °C
    Index of Refraction: 1.538
    Molar Refractivity: 34.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.31
    ACD/LogD (pH 5.5): -3.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.24
    Polar Surface Area: 95 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 110.4±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) =  -3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00127  (Modified Grain method)
    Subcooled liquid VP: 0.00485 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):  1e+006
       log Kow used: -3.32 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.32  (KowWin est)
  Log Kaw used:  -11.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9837
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0295
 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):  0.647 Pa (0.00485 mm Hg)
  Log Koa (Koawin est  ): 8.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-006 
       Octanol/air (Koa) model:  5.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  0.00446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4084 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.64
      Log Koc:  1.514 

 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: -3.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+010  hours   (5.828E+008 days)
    Half-Life from Model Lake : 1.526E+011  hours   (6.358E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.21e-006       2.9          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement