ChemSpider 2D Image | 3-methyl-1,1-dioxidotetrahydrothien-3-ylamine | C5H11NO2S

3-methyl-1,1-dioxidotetrahydrothien-3-ylamine

  • Molecular FormulaC5H11NO2S
  • Average mass149.211 Da
  • Monoisotopic mass149.051056 Da
  • ChemSpider ID2052546

More details:






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

(3-Methyl-1,1-dioxidotetrahydro-3-thienyl)amine
1,1-Dioxyde de 3-méthyltétrahydro-3-thiophénamine [French] [ACD/IUPAC Name]
3-methyl-1,1-dioxidotetrahydrothien-3-ylamine
3-Methyltetrahydro-3-thiophenamin-1,1-dioxid [German] [ACD/IUPAC Name]
3-Methyltetrahydro-3-thiophenamine 1,1-dioxide [ACD/IUPAC Name]
3-methyltetrahydrothiophen-3-amine 1,1-dioxide
3-Thiophenamine, tetrahydro-3-methyl-, 1,1-dioxide [ACD/Index Name]
(3-Methyl-1,1-dioxidotetrahydro-3-thienyl)amine hydrochloride
151775-02-9 [RN]
3-amino-3-methyl-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00466650 [DBID]
BAS 12792502 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.4±25.9 °C
Index of Refraction: 1.499
Molar Refractivity: 35.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.57
Polar Surface Area: 69 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 121.3±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Modified Grain method)
    Subcooled liquid VP: 0.0246 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: -1.33 (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 :   6.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.5687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.2812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2395
 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):  3.28 Pa (0.0246 mm Hg)
  Log Koa (Koawin est  ): 6.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-007 
       Octanol/air (Koa) model:  4.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.3E-005 
       Mackay model           :  7.32E-005 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5415 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.56
      Log Koc:  1.586 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+006  hours   (4.501E+004 days)
    Half-Life from Model Lake : 1.179E+007  hours   (4.911E+005 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       0.00915         7.65         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 963 hr




                    

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