ChemSpider 2D Image | 4-[(3-Methylphenyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide | C11H15NO3S

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

  • Molecular FormulaC11H15NO3S
  • Average mass241.307 Da
  • Monoisotopic mass241.077271 Da
  • ChemSpider ID2096672

More details:

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

1,1-Dioxyde de 4-[(3-méthylphényl)amino]tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-hydroxy-4-(3-toluidino)tetrahydro-1H-1λ6-thiophene-1,1-dione
3-Thiopheneol, tetrahydro-4-[(3-methylphenyl)amino]-, 1,1-dioxide [ACD/Index Name]
4-[(3-Methylphenyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-[(3-Methylphenyl)amino]tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
4-[(3-Methylphenyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
1,1-Dioxo-4-m-tolylamino-tetrahydro-1λ*6*-thiophen-3-ol
1,3-dihydroxy-4-[(3-methylphenyl)amino]thiolan-1-one
3-hydroxy-4-[(3-methylphenyl)amino]-1
3-hydroxy-4-[(3-methylphenyl)amino]thiolane-1,1-dione
More...

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

BAS 00821498 [DBID]
ChemDiv3_006775 [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: 516.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.3±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.81
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.99
    Polar Surface Area: 75 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 173.5±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
    Subcooled liquid VP: 4.22E-007 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):  2.439e+004
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7075e+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 :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6123
   Biowin2 (Non-Linear Model)     :   0.3475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1364
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2236
 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):  5.63E-005 Pa (4.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1523 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.99
      Log Koc:  1.176 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+010  hours   (3.414E+009 days)
    Half-Life from Model Lake : 8.939E+011  hours   (3.724E+010 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       5.02e-007       1.74         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


    Advertisement