ChemSpider 2D Image | 1-Thia-4-azaspiro[4.5]decane | C8H15NS

1-Thia-4-azaspiro[4.5]decane

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID15493124

More details:






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

1-Thia-4-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
1-Thia-4-azaspiro[4.5]decane [ACD/Index Name] [ACD/IUPAC Name]
1-Thia-4-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
177-07-1 [RN]
MFCD20617320
spiro(cyclohexane-1,2'-thiazolidine)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.9±20.4 °C
Index of Refraction: 1.554
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.05
Polar Surface Area: 37 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 145.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Modified Grain method)
    Subcooled liquid VP: 0.0437 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):  3290
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -2.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.5404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.4392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1610
 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):  5.83 Pa (0.0437 mm Hg)
  Log Koa (Koawin est  ): 5.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E-007 
       Octanol/air (Koa) model:  4.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-005 
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  3.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3379 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.1
      Log Koc:  2.290 

 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 = 1.408 (BCF = 25.61)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.32  hours
    Half-Life from Model Lake :      239.6  hours   (9.982 days)

 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.80  percent
    Total to Air:                3.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           3.04         1000       
   Water     18.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 849 hr




                    

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