ChemSpider 2D Image | N-{4-[Cyclohexyl(methyl)sulfamoyl]phenyl}-4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanamide | C24H34N4O5S

N-{4-[Cyclohexyl(methyl)sulfamoyl]phenyl}-4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanamide

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID11116445

More details:






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

1,3-Diazaspiro[4.4]nonane-3-butanamide, N-[4-[(cyclohexylmethylamino)sulfonyl]phenyl]-2,4-dioxo- [ACD/Index Name]
N-{4-[Cyclohexyl(methyl)sulfamoyl]phenyl}-4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanamid [German] [ACD/IUPAC Name]
N-{4-[Cyclohexyl(methyl)sulfamoyl]phenyl}-4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanamide [ACD/IUPAC Name]
N-{4-[Cyclohexyl(méthyl)sulfamoyl]phényl}-4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.07
ACD/KOC (pH 5.5): 556.51
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.03
ACD/KOC (pH 7.4): 556.04
Polar Surface Area: 124 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 365.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-019  (Modified Grain method)
    Subcooled liquid VP: 2.1E-015 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):  0.2684
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -16.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5402
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8486  (months      )
   Biowin4 (Primary Survey Model) :   3.1919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1817
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4900
 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):  2.8E-013 Pa (2.1E-015 mm Hg)
  Log Koa (Koawin est  ): 20.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+007 
       Octanol/air (Koa) model:  1.51E+008 
   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 =  57.8762 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 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    :  6842
      Log Koc:  3.835 

 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 = 2.443 (BCF = 277.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+015  hours   (1.128E+014 days)
    Half-Life from Model Lake : 2.954E+016  hours   (1.231E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00267         4.44         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.1             1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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