ChemSpider 2D Image | 3,7-Dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one | C23H28N2O

3,7-Dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID722927

More details:






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

3,7-Diazabicyclo[3.3.1]nonan-9-one, 1,5-dimethyl-3,7-bis(phenylmethyl)- [ACD/Index Name]
3,7-Dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-on [German] [ACD/IUPAC Name]
3,7-Dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one [ACD/IUPAC Name]
3,7-Dibenzyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one
3,7-Dibenzyl-1,5-diméthyl-3,7-diazabicyclo[3.3.1]nonan-9-one [French] [ACD/IUPAC Name]
107606-92-8 [RN]
5648-17-9 [RN]
MLS000856396

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

AG-690/34151033 [DBID]
BAS 00216521 [DBID]
ChemDiv3_002361 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 186.9±21.1 °C
Index of Refraction: 1.605
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 67.36
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 245.29
ACD/KOC (pH 7.4): 1617.91
Polar Surface Area: 24 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 305.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-009  (Modified Grain method)
    Subcooled liquid VP: 4.13E-007 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):  35.6
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0663
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4496  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5458
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.6281 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.050 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.819E+005
      Log Koc:  5.260 

 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 = 2.237 (BCF = 172.7)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+010  hours   (9.488E+008 days)
    Half-Life from Model Lake : 2.484E+011  hours   (1.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.08e-007       0.868        1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr




                    

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