ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N,3-dimethylbutanamide | C10H19NO3S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N,3-dimethylbutanamide

  • Molecular FormulaC10H19NO3S
  • Average mass233.328 Da
  • Monoisotopic mass233.108566 Da
  • ChemSpider ID2692938

More details:






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

Butanamide, N,3-dimethyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N,3-dimethylbutanamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N,3-dimethylbutanamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N,3-dimethylbutanamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N,3-diméthylbutanamide [French] [ACD/IUPAC Name]
443652-59-3 [RN]
AC1MQEMD
AGN-PC-0KUM7Q
AKOS002275458
AKOS016047293
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 210.8±25.7 °C
    Index of Refraction: 1.503
    Molar Refractivity: 59.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.78
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.78
    Polar Surface Area: 63 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 200.0±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) =  -0.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  352.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000116 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):  4.562e+004
           log Kow used: -0.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7762e+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 :   8.31E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.556E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.23  (KowWin est)
      Log Kaw used:  -9.469  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.239
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8466
       Biowin2 (Non-Linear Model)     :   0.9158
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6293  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7165  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2162
       Biowin6 (MITI Non-Linear Model):   0.0866
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4310
     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):  0.0155 Pa (0.000116 mm Hg)
      Log Koa (Koawin est  ): 9.239
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000194 
           Octanol/air (Koa) model:  0.000426 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00696 
           Mackay model           :  0.0153 
           Octanol/air (Koa) model:  0.0329 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.3955 E-12 cm3/molecule-sec
          Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.891 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  156.2
          Log Koc:  2.194 
    
     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: -0.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.076E+008  hours   (4.484E+006 days)
        Half-Life from Model Lake : 1.174E+009  hours   (4.892E+007 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       0.000117        5.78         1000       
       Water     46.1            900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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