ChemSpider 2D Image | 4-[(2-Furylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide | C9H13NO4S

4-[(2-Furylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC9H13NO4S
  • Average mass231.269 Da
  • Monoisotopic mass231.056534 Da
  • ChemSpider ID565097

More details:

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

1,1-Dioxyde de 4-[(2-furylméthyl)amino]tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-((Furan-2-ylmethyl)amino)-4-hydroxytetrahydrothiophene 1,1-dioxide
302806-16-2 [RN]
3-Thiopheneol, 4-[(2-furanylmethyl)amino]tetrahydro-, 1,1-dioxide [ACD/Index Name]
4-[(2-Furylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-[(2-Furylmethyl)amino]tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
4-[(2-furylmethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
3-[(furan-2-ylmethyl)amino]-4-hydroxy-1??-thiolane-1,1-dione
3-[(furan-2-ylmethyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione
3-{[(furan-2-yl)methyl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01320223 [DBID]
MLS000027816 [DBID]
SMR000010385 [DBID]
TimTec1_001171 [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: 475.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 241.2±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 54.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.63
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.43
    Polar Surface Area: 88 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 162.0±5.0 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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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: -1.23 (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 :   3.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -12.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9500
   Biowin2 (Non-Linear Model)     :   0.8757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6914
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9761 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.6
      Log Koc:  1.619 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.757E+011  hours   (1.149E+010 days)
    Half-Life from Model Lake : 3.007E+012  hours   (1.253E+011 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       1.2e-007        1.23         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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