ChemSpider 2D Image | 2-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}acetamide | C20H27N5O5S

2-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}acetamide

  • Molecular FormulaC20H27N5O5S
  • Average mass449.524 Da
  • Monoisotopic mass449.173279 Da
  • ChemSpider ID11032830

More details:

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

1,3-Diazaspiro[4.4]nonane-3-acetamide, N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-2,4-dioxo- [ACD/Index Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.04
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 50.38
Polar Surface Area: 128 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 306.8±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.15E-014 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):  663
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -19.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6846  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2753
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5363
 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):  1.53E-012 Pa (1.15E-014 mm Hg)
  Log Koa (Koawin est  ): 19.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+006 
       Octanol/air (Koa) model:  1.82E+007 
   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 = 125.0712 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 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    :  2259
      Log Koc:  3.354 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+018  hours   (5.98E+016 days)
    Half-Life from Model Lake : 1.566E+019  hours   (6.523E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.57e-006       2.05         1000       
   Water     52              4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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