ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]-2-azaspiro[5.5]undecane | C17H25NO2S

2-[(4-Methylphenyl)sulfonyl]-2-azaspiro[5.5]undecane

  • Molecular FormulaC17H25NO2S
  • Average mass307.451 Da
  • Monoisotopic mass307.160614 Da
  • ChemSpider ID810080

More details:

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

2-[(4-Methylphenyl)sulfonyl]-2-azaspiro[5.5]undecan [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-2-azaspiro[5.5]undecane [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-2-azaspiro[5.5]undécane [French] [ACD/IUPAC Name]
2-Azaspiro[5.5]undecane, 2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecane
381712-33-0 [RN]

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

ChemDiv3_006587 [DBID]
ZINC00520129 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 448.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.9±26.8 °C
    Index of Refraction: 1.581
    Molar Refractivity: 86.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1774.03
    ACD/KOC (pH 5.5): 7365.51
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1774.03
    ACD/KOC (pH 7.4): 7365.51
    Polar Surface Area: 46 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 258.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-006 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):  0.4124
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -3.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2328  (months      )
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1170
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3318
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 8.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4837 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.338E+004
      Log Koc:  4.802 

 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 = 3.294 (BCF = 1970)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      245.6  hours   (10.23 days)
    Half-Life from Model Lake :       2827  hours   (117.8 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.15  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           7.9          1000       
   Water     7.29            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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