ChemSpider 2D Image | (6S)-8,8-Dimethyl-9-thia-2-azaspiro[5.5]undec-1-ene | C11H19NS

(6S)-8,8-Dimethyl-9-thia-2-azaspiro[5.5]undec-1-ene

  • Molecular FormulaC11H19NS
  • Average mass197.340 Da
  • Monoisotopic mass197.123825 Da
  • ChemSpider ID693870

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-8,8-Dimethyl-9-thia-2-azaspiro[5.5]undec-1-en [German] [ACD/IUPAC Name]
(6S)-8,8-Dimethyl-9-thia-2-azaspiro[5.5]undec-1-ene [ACD/IUPAC Name]
(6S)-8,8-Diméthyl-9-thia-2-azaspiro[5.5]undéc-1-ène [French] [ACD/IUPAC Name]
9-Thia-2-azaspiro[5.5]undec-1-ene, 8,8-dimethyl-, (6S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 144.6±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 5.58
ACD/KOC (pH 5.5): 41.60
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 124.12
ACD/KOC (pH 7.4): 925.49
Polar Surface Area: 38 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 180.8±7.0 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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00458  (Modified Grain method)
    Subcooled liquid VP: 0.0122 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):  3.876
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -2.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2857
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3919
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6722
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 7.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1826 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7556
      Log Koc:  3.878 

 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 = 2.966 (BCF = 925.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.904  hours
    Half-Life from Model Lake :      225.8  hours   (9.41 days)

 Removal In Wastewater Treatment:
    Total removal:              69.37  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    67.43  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           12.7         1000       
   Water     11              900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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