ChemSpider 2D Image | 8-tert-butyl-4-(4-methoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one | C19H27NO2S

8-tert-butyl-4-(4-methoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

  • Molecular FormulaC19H27NO2S
  • Average mass333.488 Da
  • Monoisotopic mass333.176239 Da
  • ChemSpider ID802827

More details:

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

1-Thia-4-azaspiro[4.5]decan-3-one, 8-(1,1-dimethylethyl)-4-(4-methoxyphenyl)- [ACD/Index Name]
4-(4-Methoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-one [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-8-(2-méthyl-2-propanyl)-1-thia-4-azaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
8-tert-butyl-4-(4-methoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
8-tert-Butyl-4-(4-methoxy-phenyl)-1-thia-4-aza-spiro[4.5]decan-3-one
375357-04-3 [RN]
8-TERT-BUTYL-1-(4-METHOXYPHENYL)-4-THIA-1-AZASPIRO[4.5]DECAN-2-ONE

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

MLS000595385 [DBID]
SMR000149908 [DBID]
UNM000000677301 [DBID]
ZINC00507180 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 535.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.6±28.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2683.70
    ACD/KOC (pH 5.5): 9905.53
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2683.81
    ACD/KOC (pH 7.4): 9905.95
    Polar Surface Area: 55 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 289.9±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.16E-007 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):  0.07748
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.382E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -5.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5630
   Biowin2 (Non-Linear Model)     :   0.4418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9256  (months      )
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3227
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4829
 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):  9.55E-005 Pa (7.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.0621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0398 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+004
      Log Koc:  4.040 

 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 = 3.810 (BCF = 6457)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+004  hours   (636.5 days)
    Half-Life from Model Lake : 1.668E+005  hours   (6950 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.073           9.49         1000       
   Water     3.27            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

    Click to predict properties on the Chemicalize site


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