ChemSpider 2D Image | 8-tert-butyl-1,3-diazaspiro[4.5]decane-2,4-dione | C12H20N2O2

8-tert-butyl-1,3-diazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC12H20N2O2
  • Average mass224.299 Da
  • Monoisotopic mass224.152481 Da
  • ChemSpider ID1773520

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-dimethylethyl)- [ACD/Index Name]
8-(2-Methyl-2-propanyl)-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
8-(2-Methyl-2-propanyl)-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
8-(2-Méthyl-2-propanyl)-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
8-tert-butyl-1,3-diazaspiro[4.5]decane-2,4-dione
8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decane
MFCD03960521 [MDL number]
[93042-05-8] [RN]
8-(tert-butyl)-1,3-diazaspiro[4.5]decane-2,4-dione
8-t-Butyl-1,3-diazaspiro[4.5]decane-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03257504 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.521
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.77
ACD/KOC (pH 5.5): 459.40
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.77
ACD/KOC (pH 7.4): 459.36
Polar Surface Area: 58 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 200.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.47E-007 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):  115.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2729
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5117
 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):  0.000113 Pa (8.47E-007 mm Hg)
  Log Koa (Koawin est  ): 9.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.000502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.0386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8988 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.82
      Log Koc:  1.968 

 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 = 1.509 (BCF = 32.27)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.897E+004  hours   (4124 days)
    Half-Life from Model Lake :  1.08E+006  hours   (4.499E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.111           14.3         1000       
   Water     14.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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