ChemSpider 2D Image | 1-Benzyl-3,6-diazatricyclo[4.3.1.1~3,8~]undecan-9-one | C16H20N2O

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

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID1406038

More details:






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

1-Benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-on [German] [ACD/IUPAC Name]
1-Benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one [ACD/IUPAC Name]
1-Benzyl-3,6-diazatricyclo[4.3.1.13,8]undécan-9-one [French] [ACD/IUPAC Name]
3,6-Diazatricyclo[4.3.1.13,8]undecan-9-one, 1-(phenylmethyl)- [ACD/Index Name]
1212471-82-3 [RN]
1-BENZYL-3,6-DIAZATRICYCLO[4.3.1.1(3,8)]UNDECAN-9-ONE
1-Benzyl-3,6-diaza-tricyclo[4.3.1.1*3,8*]undecan-9-one
1-Benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
351332-35-9 [RN]
CHEMBRDG-BB 5473191
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 407.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 179.8±18.3 °C
Index of Refraction: 1.635
Molar Refractivity: 74.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.89
ACD/KOC (pH 7.4): 134.72
Polar Surface Area: 24 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 208.8±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-006  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  4.121e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2206
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8356  (months      )
   Biowin4 (Primary Survey Model) :   2.6626  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0814
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1011
 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):  0.00667 Pa (5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00045 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.5617 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3543
      Log Koc:  3.549 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.758E+009  hours   (1.983E+008 days)
    Half-Life from Model Lake : 5.191E+010  hours   (2.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.18e-006       1.43         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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