ChemSpider 2D Image | 8-(2-Methyl-2-butanyl)-3-(4-morpholinylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione | C18H31N3O3

8-(2-Methyl-2-butanyl)-3-(4-morpholinylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC18H31N3O3
  • Average mass337.457 Da
  • Monoisotopic mass337.236542 Da
  • ChemSpider ID6446515

More details:






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

1,3-Diazaspiro[4.5]decane-2,4-dione, 8-(1,1-dimethylpropyl)-3-(4-morpholinylmethyl)- [ACD/Index Name]
8-(2-Methyl-2-butanyl)-3-(4-morpholinylmethyl)-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
8-(2-Methyl-2-butanyl)-3-(4-morpholinylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
8-(2-Méthyl-2-butanyl)-3-(4-morpholinylméthyl)-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.551
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 63.18
ACD/KOC (pH 5.5): 606.05
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.41
ACD/KOC (pH 7.4): 886.49
Polar Surface Area: 62 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 290.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  67.03
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.93 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 :   2.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3336
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7657  (months      )
   Biowin4 (Primary Survey Model) :   2.7562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0304
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2719
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.4801 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.3
      Log Koc:  2.357 

 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 = 1.140 (BCF = 13.82)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+007  hours   (1.612E+006 days)
    Half-Life from Model Lake : 4.221E+008  hours   (1.759E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0128          1.31         1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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