ChemSpider 2D Image | 8-(Ethylsulfonyl)-4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane | C15H22N2O5S2

8-(Ethylsulfonyl)-4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane

  • Molecular FormulaC15H22N2O5S2
  • Average mass374.476 Da
  • Monoisotopic mass374.097015 Da
  • ChemSpider ID5709605

More details:

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

1-Oxa-4,8-diazaspiro[4.5]decane, 8-(ethylsulfonyl)-4-(phenylsulfonyl)- [ACD/Index Name]
8-(Ethylsulfonyl)-4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-(Ethylsulfonyl)-4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane [ACD/IUPAC Name]
8-(Éthylsulfonyl)-4-(phénylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]décane [French] [ACD/IUPAC Name]
4-(benzenesulfonyl)-8-(ethanesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
898408-36-1 [RN]

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

ZINC04850479 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.14
ACD/KOC (pH 5.5): 266.04
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.14
ACD/KOC (pH 7.4): 266.04
Polar Surface Area: 101 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 258.5±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  97.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5628.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1661
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1729  (months      )
   Biowin4 (Primary Survey Model) :   3.1492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1235
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7880
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 10.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2212 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1202
      Log Koc:  3.080 

 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 = 0.790 (BCF = 6.171)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+007  hours   (1.189E+006 days)
    Half-Life from Model Lake : 3.113E+008  hours   (1.297E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0143          4.19         1000       
   Water     25              1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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