ChemSpider 2D Image | 3-Methyl-3,9-diazaspiro[5.5]undecane | C10H20N2

3-Methyl-3,9-diazaspiro[5.5]undecane

  • Molecular FormulaC10H20N2
  • Average mass168.279 Da
  • Monoisotopic mass168.162643 Da
  • ChemSpider ID10553961

More details:

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

13323-45-0 [RN]
3,9-Diazaspiro[5.5]undecane, 3-methyl- [ACD/Index Name]
3,9-Diazaspiro[5.5]undecane,3-methyl-
3-Methyl-3,9-diazaspiro[5.5]undecan [German] [ACD/IUPAC Name]
3-Methyl-3,9-diazaspiro[5.5]undecane [ACD/IUPAC Name]
3-Methyl-3,9-diaza-spiro[5.5]undecane
3-Méthyl-3,9-diazaspiro[5.5]undécane [French] [ACD/IUPAC Name]
[13323-45-0] [RN]
3-Methyl-3,9-diazaspiro[5,5]undecane
3-methyl-3,9-diaza-spiro5.5undecane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 259.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 106.4±9.4 °C
    Index of Refraction: 1.517
    Molar Refractivity: 51.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 37.0±5.0 dyne/cm
    Molar Volume: 171.2±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    Subcooled liquid VP: 0.0276 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):  2.516e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-009  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.0982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.2412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4354
 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):  3.68 Pa (0.0276 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-007 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-005 
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6531 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1232
      Log Koc:  3.091 

 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 = 0.566 (BCF = 3.682)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.486E+006  hours   (6.193E+004 days)
    Half-Life from Model Lake : 1.621E+007  hours   (6.756E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00528         1.44         1000       
   Water     30.6            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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