ChemSpider 2D Image | 8-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione | C8H13N3O2

8-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC8H13N3O2
  • Average mass183.208 Da
  • Monoisotopic mass183.100784 Da
  • ChemSpider ID1721288

More details:

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

1,3,8-Triazaspiro[4.5]decane-2,4-dione, 8-methyl- [ACD/Index Name]
52094-69-6 [RN]
8-Methyl-1,3,8-triazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
8-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
8-Méthyl-1,3,8-triazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
MFCD01679435 [MDL number]
1,3,8-Triazaspiro(4.5)decane-2,4-dione, 8-methyl-
4-26-00-00564 [Beilstein]
8-Methyl-1,3,8-triazaspiro(4.5)decane-2,4-dione
8-methyl-1,3,8-triazaspiro<4.5>decane-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0168499 [DBID]
EU-0029972 [DBID]
MLS000056238 [DBID]
SMR000067905 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.576
    Molar Refractivity: 46.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.48
    ACD/LogD (pH 5.5): -2.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 61 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 140.4±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-006 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):  1.005e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89786 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 :   8.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -10.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2711
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2292
   Biowin6 (MITI Non-Linear Model):   0.0963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1326
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5937 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.55
      Log Koc:  1.649 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.869E+008  hours   (4.112E+007 days)
    Half-Life from Model Lake : 1.077E+010  hours   (4.486E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.64e-005       2.58         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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