ChemSpider 2D Image | 2,3-Dihydro-3-thiophenamine 1,1-dioxide | C4H7NO2S

2,3-Dihydro-3-thiophenamine 1,1-dioxide

  • Molecular FormulaC4H7NO2S
  • Average mass133.169 Da
  • Monoisotopic mass133.019745 Da
  • ChemSpider ID2052647

More details:

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

1,1-Dioxyde de -2,3-dihydro-3-thiophénamine [French] [ACD/IUPAC Name]
2,3-Dihydro-3-thiophenamin-1,1-dioxid [German] [ACD/IUPAC Name]
2,3-Dihydro-3-thiophenamine 1,1-dioxide [ACD/IUPAC Name]
2,3-Dihydrothiophen-3-amine 1,1-dioxide
3-Thiophenamine, 2,3-dihydro-, 1,1-dioxide [ACD/Index Name]
56275-95-7 [RN]
(1,1-dioxido-2,3-dihydro-3-thienyl)amine
1,1-dioxido-2,3-dihydrothien-3-ylamine
1,1-Dioxo-2,3-dihydro-1H-1λ(6)-thiophen-3-ylamine
1,1-Dioxo-2,3-dihydro-1H-1λ*6*-thiophen-3-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00617375 [DBID]
MFCD06347949 [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: 352.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.1±27.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 30.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.71
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.83
    ACD/LogD (pH 7.4): -1.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.35
    Polar Surface Area: 69 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 96.2±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Modified Grain method)
    Subcooled liquid VP: 0.0335 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: -2.00 (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
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.1917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 5.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  4.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  3.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3376 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.27
      Log Koc:  1.420 

 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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.449E+005  hours   (2.27E+004 days)
    Half-Life from Model Lake : 5.944E+006  hours   (2.477E+005 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       0.0268          2.38         1000       
   Water     39.7            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 549 hr

    Click to predict properties on the Chemicalize site


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