ChemSpider 2D Image | 1,8-Dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one | C11H18N2O

1,8-Dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one

  • Molecular FormulaC11H18N2O
  • Average mass194.273 Da
  • Monoisotopic mass194.141907 Da
  • ChemSpider ID476565

More details:

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

1,8-Dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-on [German] [ACD/IUPAC Name]
1,8-Dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one [ACD/IUPAC Name]
1,8-Diméthyl-3,6-diazatricyclo[4.3.1.13,8]undécan-9-one [French] [ACD/IUPAC Name]
1,8-Dimethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
123366-49-4 [RN]
3,6-Diazatricyclo[4.3.1.13,8]undecan-9-one, 1,8-dimethyl- [ACD/Index Name]
1,8-Dimethyl-3,6-diazahomoadamantan-9-one
1,8-DIMETHYL-3,6-DIAZATRICYCLO[4.3.1.1(3,8)]UNDECAN-9-ONE
1,8-Dimethyl-3,6-diaza-tricyclo[4.3.1.1*3,8*]undecan-9-one
1,8-dimethyl-3,6-diazatricyclo[4.3.1.1<3,8>]undecan-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0378/0017352 [DBID]
AG-205/33107044 [DBID]
BAS 02108061 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 120.6±16.9 °C
Index of Refraction: 1.577
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.86
Polar Surface Area: 24 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 165.2±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00145  (Modified Grain method)
    Subcooled liquid VP: 0.00608 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):  1e+006
       log Kow used: -0.40 (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 :   3.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -9.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1165
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8135  (months      )
   Biowin4 (Primary Survey Model) :   2.6623  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2532
 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):  0.811 Pa (0.00608 mm Hg)
  Log Koa (Koawin est  ): 9.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  0.000738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.0557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.9336 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.097 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+008  hours   (1.049E+007 days)
    Half-Life from Model Lake : 2.748E+009  hours   (1.145E+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       3.76e-005       1.51         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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