ChemSpider 2D Image | 3-{2-Oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione | C20H26N4O5S

3-{2-Oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC20H26N4O5S
  • Average mass434.509 Da
  • Monoisotopic mass434.162384 Da
  • ChemSpider ID1884303

More details:

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

1,3-Diazaspiro[4.5]decane-2,4-dione, 3-[2-oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
3-{2-Oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
3-{2-Oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
3-{2-Oxo-2-[4-(phénylsulfonyl)-1-pipérazinyl]éthyl}-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]

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

ZINC03411044 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 120.82
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.68
ACD/KOC (pH 7.4): 120.54
Polar Surface Area: 115 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 299.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-016  (Modified Grain method)
    Subcooled liquid VP: 3.27E-013 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):  151.7
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.4027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9946  (months      )
   Biowin4 (Primary Survey Model) :   3.2777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1182
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3791
 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):  4.36E-011 Pa (3.27E-013 mm Hg)
  Log Koa (Koawin est  ): 17.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+004 
       Octanol/air (Koa) model:  7.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2772 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134E+004
      Log Koc:  4.055 

 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 = 0.283 (BCF = 1.917)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.246E+014  hours   (3.436E+013 days)
    Half-Life from Model Lake : 8.996E+015  hours   (3.748E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.07e-005       3.99         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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