ChemSpider 2D Image | N,3-Dimethyltetrahydro-3-thiophenamine 1,1-dioxide | C6H13NO2S

N,3-Dimethyltetrahydro-3-thiophenamine 1,1-dioxide

  • Molecular FormulaC6H13NO2S
  • Average mass163.238 Da
  • Monoisotopic mass163.066696 Da
  • ChemSpider ID2366998

More details:

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

1,1-Dioxyde de N,3-diméthyltétrahydro-3-thiophénamine [French] [ACD/IUPAC Name]
151775-03-0 [RN]
3-Thiophenamine, tetrahydro-N,3-dimethyl-, 1,1-dioxide [ACD/Index Name]
N,3-Dimethyltetrahydro-3-thiophenamin-1,1-dioxid [German] [ACD/IUPAC Name]
N,3-Dimethyltetrahydro-3-thiophenamine 1,1-dioxide [ACD/IUPAC Name]
N,3-Dimethyltetrahydrothiophen-3-amine 1,1-dioxide
3-methyl-3-(methylamino)-1λ6-thiolane-1,1-dione
3-methyl-3-(methylamino)thiolane-1,1-dione
F1476-0022
METHYL-(3-METHYL-1,1-DIOXO-TETRAHYDRO-1,6-THIOPHEN-3-YL)-AMINE
More...

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

MFCD00466651 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 312.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 142.9±25.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 40.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -2.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.04
    Polar Surface Area: 55 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 39.7±5.0 dyne/cm
    Molar Volume: 137.4±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0203 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: -0.86 (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 :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6397
   Biowin2 (Non-Linear Model)     :   0.5194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3874
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1600
 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):  2.71 Pa (0.0203 mm Hg)
  Log Koa (Koawin est  ): 6.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  5.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-005 
       Mackay model           :  8.87E-005 
       Octanol/air (Koa) model:  4.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8063 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.54
      Log Koc:  1.760 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.159E+005  hours   (2.15E+004 days)
    Half-Life from Model Lake : 5.628E+006  hours   (2.345E+005 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       0.0189          3.34         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 930 hr

    Click to predict properties on the Chemicalize site


    Advertisement