ChemSpider 2D Image | 8-Methyl-1,3-diazaspiro[4.5]decane-2,4-dione | C9H14N2O2

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

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID12289

More details:






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

1,3-Diazaspiro[4.5]decane-2,4-dione, 8-methyl- [ACD/Index Name]
8-Methyl-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
8-Methyl-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
8-Méthyl-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
1,3-Diazaspiro(4.5)decane-2,4-dione, 8-methyl-
3-Methylcyclohexanespiro-5'-hydantoin
707-17-5 [RN]
8-methyl-2,4-diazaspiro[4.5]decane-1,3-dione
MFCD01731592 [MDL number]

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

NSC 19565 [DBID]
NSC19565 [DBID]
ZINC04218972 [DBID]

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: 1.538
Molar Refractivity: 47.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.76
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.75
Polar Surface Area: 58 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 150.8±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  2777
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.805E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -6.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4769
   Biowin2 (Non-Linear Model)     :   0.2138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.1824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0183
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 8.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  5.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.00409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8892 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.07
      Log Koc:  1.324 

 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 = 0.460 (BCF = 2.884)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+005  hours   (8689 days)
    Half-Life from Model Lake : 2.275E+006  hours   (9.479E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0537          15.2         1000       
   Water     33.2            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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