ChemSpider 2D Image | 3-[(Trimethylsilyl)amino]dihydro-2(3H)-thiophenone | C7H15NOSSi

3-[(Trimethylsilyl)amino]dihydro-2(3H)-thiophenone

  • Molecular FormulaC7H15NOSSi
  • Average mass189.351 Da
  • Monoisotopic mass189.064362 Da
  • ChemSpider ID480336

More details:

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

2(3H)-Thiophenone, dihydro-3-[(trimethylsilyl)amino]- [ACD/Index Name]
3-[(Trimethylsilyl)amino]dihydro-2(3H)-thiophenon [German] [ACD/IUPAC Name]
3-[(Trimethylsilyl)amino]dihydro-2(3H)-thiophenone [ACD/IUPAC Name]
3-[(Triméthylsilyl)amino]dihydro-2(3H)-thiophénone [French] [ACD/IUPAC Name]
3-(trimethylsilylamino)thiolan-2-one
55517-34-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 237.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.5±24.3 °C
Index of Refraction: 1.496
Molar Refractivity: 52.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 54 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 30.2±5.0 dyne/cm
Molar Volume: 181.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00852  (Modified Grain method)
    Subcooled liquid VP: 0.0187 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):  8133
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5154.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silamines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -4.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6574
   Biowin2 (Non-Linear Model)     :   0.5793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3968
 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):  2.49 Pa (0.0187 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-005 
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9828 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.55
      Log Koc:  1.952 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2144  hours   (89.34 days)
    Half-Life from Model Lake : 2.351E+004  hours   (979.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            14.3         1000       
   Water     42.9            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 381 hr

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