ChemSpider 2D Image | 4,4,10,10-Tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane-2,8-dione | C11H20N4O2

4,4,10,10-Tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane-2,8-dione

  • Molecular FormulaC11H20N4O2
  • Average mass240.302 Da
  • Monoisotopic mass240.158630 Da
  • ChemSpider ID91031

More details:






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

1,3,7,9-Tetraazaspiro[5.5]undecane-2,8-dione, 4,4,10,10-tetramethyl- [ACD/Index Name]
4,4,10,10-TETRAMETHYL-1,3,7,9-TETRAAZA-SPIRO(5.5)UNDECANE-2,8-DIONE
4,4,10,10-Tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecan-2,8-dion [German] [ACD/IUPAC Name]
4,4,10,10-Tetramethyl-1,3,7,9-tetraazaspiro[5.5]undecane-2,8-dione [ACD/IUPAC Name]
4,4,10,10-Tétraméthyl-1,3,7,9-tétraazaspiro[5.5]undécane-2,8-dione [French] [ACD/IUPAC Name]
4115-66-6 [RN]
MFCD00183842 [MDL number]
1,3,7,9-Tetraazaspiro(5.5)undecane-2,8-dione, 4,4,10,10-tetramethyl-
135309-31-8 [RN]
4,4,10,10-Tetramethyl-1,3,7,9-tetraaza-spiro[5.5]undecane-2,8-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2064/0086810 [DBID]
BAS 03161404 [DBID]
MLS000034752 [DBID]
NSC360537 [DBID]
SMR000012015 [DBID]
ZINC00134161 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 230.6±30.3 °C
Index of Refraction: 1.553
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 67.57
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.57
Polar Surface Area: 82 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 199.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  3644
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -15.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0814
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0318  (months      )
   Biowin4 (Primary Survey Model) :   3.0407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2412
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7249
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 16.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  6.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4952 E-12 cm3/molecule-sec
      Half-Life =     1.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.7
      Log Koc:  2.332 

 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 = 0.081 (BCF = 1.204)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+014  hours   (4.24E+012 days)
    Half-Life from Model Lake :  1.11E+015  hours   (4.625E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.41e-010       34.2         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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