ChemSpider 2D Image | 3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonane | C13H26N2

3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonane

  • Molecular FormulaC13H26N2
  • Average mass210.359 Da
  • Monoisotopic mass210.209595 Da
  • ChemSpider ID13173926

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

3,7-Diazabicyclo[3.3.1]nonane, 3,7-dipropyl- [ACD/Index Name]
3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonane [ACD/IUPAC Name]
3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonane [French] [ACD/IUPAC Name]
909037-18-9 [RN]
T66 A DN HNTJ D3 H3 [WLN]
(1s,5s)-3,7-Dipropyl-3,7-diazabicyclo[3.3.1]nonane [ACD/IUPAC Name]
3,7-dipropyl-3,7-diazabicyclo[3.3.1] nonane
3,7-dipropyl-iazabicyclo[3.3.1]nonane,
MFCD11505895 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 277.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 111.7±6.3 °C
    Index of Refraction: 1.478
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 6 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 231.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    Subcooled liquid VP: 0.0068 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):  1595
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9976.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.547E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2369
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2247  (months      )
   Biowin4 (Primary Survey Model) :   2.9682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8900
 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):  0.907 Pa (0.0068 mm Hg)
  Log Koa (Koawin est  ): 8.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.00884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3696 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5846
      Log Koc:  3.767 

 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 = 1.457 (BCF = 28.66)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.35E+005  hours   (5625 days)
    Half-Life from Model Lake : 1.473E+006  hours   (6.137E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0182          1.24         1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.229           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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