ChemSpider 2D Image | 4-(Cyclohexylamino)tetrahydro-3-thiopheneol 1,1-dioxide | C10H19NO3S

4-(Cyclohexylamino)tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC10H19NO3S
  • Average mass233.328 Da
  • Monoisotopic mass233.108566 Da
  • ChemSpider ID271740

More details:






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

1,1-Dioxyde de 4-(cyclohexylamino)tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-Thiopheneol, 4-(cyclohexylamino)tetrahydro-, 1,1-dioxide [ACD/Index Name]
4-(Cyclohexylamino)tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-(Cyclohexylamino)tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
302806-17-3 [RN]
4-(cyclohexylamino)-1,1-dioxothiolan-3-ol
4-(cyclohexylamino)-1,3-dihydroxythiolan-1-one
4-(cyclohexylamino)tetrahydrothiophene-3-ol 1,1-dioxide

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

NSC205480 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 458.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±6.0 kJ/mol
    Flash Point: 231.1±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 58.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.07
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.40
    Polar Surface Area: 75 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 183.4±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) =  -0.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  127.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
        Subcooled liquid VP: 1.71E-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):  3.174e+005
           log Kow used: -0.03 (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 :   7.28E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.548E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.03  (KowWin est)
      Log Kaw used:  -11.526  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.496
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9490
       Biowin2 (Non-Linear Model)     :   0.8725
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8680  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6838  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3878
       Biowin6 (MITI Non-Linear Model):   0.0977
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4244
     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):  0.000228 Pa (1.71E-006 mm Hg)
      Log Koa (Koawin est  ): 11.496
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0132 
           Octanol/air (Koa) model:  0.0769 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.322 
           Mackay model           :  0.513 
           Octanol/air (Koa) model:  0.86 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 133.0145 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.965 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -0.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.228E+010  hours   (5.119E+008 days)
        Half-Life from Model Lake :  1.34E+011  hours   (5.584E+009 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       2.63e-006       1.93         1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.0711          3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

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