ChemSpider 2D Image | 3,7-Dibenzyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one oxime | C23H29N3O

3,7-Dibenzyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one oxime

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID489088

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)-, oxime [ACD/Index Name]
3,7-Dibenzyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one oxime
3,7-Dibenzyl-N-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-imin [German] [ACD/IUPAC Name]
3,7-Dibenzyl-N-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-imine [ACD/IUPAC Name]
3,7-Dibenzyl-N-hydroxy-1,5-diméthyl-3,7-diazabicyclo[3.3.1]nonan-9-imine [French] [ACD/IUPAC Name]
169177-23-5 [RN]
3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one oxime
N-(3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ylidene)hydroxylamine

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

AE-848/31945054 [DBID]
BAS 00334595 [DBID]
MLS000104858 [DBID]
SMR000054790 [DBID]
TimTec1_006993 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.2±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 78.53
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 322.84
ACD/KOC (pH 7.4): 1960.79
Polar Surface Area: 39 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 321.2±7.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-012  (Modified Grain method)
    Subcooled liquid VP: 4.63E-010 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):  17.21
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -12.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0523
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4502  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3532
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1539
 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):  6.17E-008 Pa (4.63E-010 mm Hg)
  Log Koa (Koawin est  ): 15.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.6 
       Octanol/air (Koa) model:  632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1332 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.218E+006
      Log Koc:  6.794 

 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 = 1.531 (BCF = 33.96)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+011  hours   (6.16E+009 days)
    Half-Life from Model Lake : 1.613E+012  hours   (6.721E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       4.34e-005       1.27         1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.17e+003 hr

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