ChemSpider 2D Image | 3-Isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol | C12H24N2O

3-Isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

  • Molecular FormulaC12H24N2O
  • Average mass212.332 Da
  • Monoisotopic mass212.188858 Da
  • ChemSpider ID17482090

More details:

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

1,5-dimethyl-3-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
3,7-Diazabicyclo[3.3.1]nonan-9-ol, 1,5-dimethyl-3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol [ACD/IUPAC Name]
3-Isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol [German] [ACD/IUPAC Name]
3-Isopropyl-1,5-diméthyl-3,7-diazabicyclo[3.3.1]nonan-9-ol [French] [ACD/IUPAC Name]
956938-47-9 [RN]
1,5-dimethyl-3-propan-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-ol
3-Isopropyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-ol
3-Isopropyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]-nonan-9-ol
MFCD11109447 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 306.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±6.0 kJ/mol
    Flash Point: 139.0±27.9 °C
    Index of Refraction: 1.512
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -2.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 36 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 206.4±3.0 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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 9.48E-005 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):  6.511e+004
       log Kow used: 0.90 (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 :   5.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3859
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.1192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3676
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5219
 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):  0.0126 Pa (9.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.0843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0085 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8598 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.4
      Log Koc:  2.138 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+009  hours   (6.281E+007 days)
    Half-Life from Model Lake : 1.644E+010  hours   (6.852E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.16e-006       1.28         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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