ChemSpider 2D Image | 8-(Butylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane | C11H21NO4S

8-(Butylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane

  • Molecular FormulaC11H21NO4S
  • Average mass263.354 Da
  • Monoisotopic mass263.119141 Da
  • ChemSpider ID12925289

More details:

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

1,4-Dioxa-8-azaspiro[4.5]decane, 8-(butylsulfonyl)- [ACD/Index Name]
8-(Butylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-(Butylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane [ACD/IUPAC Name]
8-(Butylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
8-(Butane-1-sulfonyl)-1,4-dioxa-8-aza-spiro[4.5]decane
8-butylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
MFCD06030168

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 390.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±30.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 65.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.70
    ACD/KOC (pH 5.5): 163.74
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.70
    ACD/KOC (pH 7.4): 163.74
    Polar Surface Area: 64 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 212.1±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-006  (Modified Grain method)
    Subcooled liquid VP: 7.36E-005 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):  483
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -6.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1481
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0521
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  6.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.00499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0697 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.49
      Log Koc:  1.243 

 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 = 0.756 (BCF = 5.708)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+005  hours   (5321 days)
    Half-Life from Model Lake : 1.393E+006  hours   (5.805E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0601          5.13         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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