ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methylacetamide | C7H13NO3S

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

  • Molecular FormulaC7H13NO3S
  • Average mass191.248 Da
  • Monoisotopic mass191.061615 Da
  • ChemSpider ID3051696

More details:






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

Acetamide, N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
507456-15-7 [RN]
C7H13NO3S
GS-0555
MFCD03038426 [MDL number]
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylacetamide
N-(1,1-dioxo-1(λ6)-thiolan-3-yl)-N-methylacetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 413.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.7±25.7 °C
Index of Refraction: 1.514
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.49
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.49
Polar Surface Area: 63 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 150.1±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000568 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: -1.63 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.1838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2115
 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):  0.0757 Pa (0.000568 mm Hg)
  Log Koa (Koawin est  ): 8.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-005 
       Octanol/air (Koa) model:  3.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.00316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7353 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.35
      Log Koc:  1.453 

 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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+008  hours   (9.503E+006 days)
    Half-Life from Model Lake : 2.488E+009  hours   (1.037E+008 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       4.99e-005       7.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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