ChemSpider 2D Image | 2-[8-(2-Methyl-2-butanyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl]-N-(4-sulfamoylphenyl)acetamide | C21H30N4O5S

2-[8-(2-Methyl-2-butanyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl]-N-(4-sulfamoylphenyl)acetamide

  • Molecular FormulaC21H30N4O5S
  • Average mass450.552 Da
  • Monoisotopic mass450.193695 Da
  • ChemSpider ID1913791

More details:

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

1,3-Diazaspiro[4.5]decane-3-acetamide, N-[4-(aminosulfonyl)phenyl]-8-(1,1-dimethylpropyl)-2,4-dioxo- [ACD/Index Name]
2-[8-(2-Methyl-2-butanyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl]-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[8-(2-Methyl-2-butanyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl]-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-[8-(2-Méthyl-2-butanyl)-2,4-dioxo-1,3-diazaspiro[4.5]déc-3-yl]-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC03451761 [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: 1.613
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.50
ACD/KOC (pH 5.5): 632.67
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.24
ACD/KOC (pH 7.4): 629.84
Polar Surface Area: 147 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 333.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-018  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  4.786
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.724E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3753
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1421
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4093
 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):  2.4E-012 Pa (1.8E-014 mm Hg)
  Log Koa (Koawin est  ): 18.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+006 
       Octanol/air (Koa) model:  1.48E+006 
   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 =  24.5743 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.223 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    :  6277
      Log Koc:  3.798 

 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 = 1.545 (BCF = 35.06)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.677E+014  hours   (1.532E+013 days)
    Half-Life from Model Lake : 4.011E+015  hours   (1.671E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000948        10.4         1000       
   Water     7.43            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 6.2e+003 hr

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