ChemSpider 2D Image | 3-Benzyl-3-azabicyclo[3.1.0]hexane | C12H15N

3-Benzyl-3-azabicyclo[3.1.0]hexane

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID15302845

More details:






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

3-Azabicyclo[3.1.0]hexane, 3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-3-azabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
3-Benzyl-3-azabicyclo[3.1.0]hexane [ACD/IUPAC Name]
3-Benzyl-3-azabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
[70110-45-1]
3-(benzyl)-3-azabicyclo(3.1.0)hexane
3-Benzyl-3-aza-bicyclo[3.1.0]hexane
3-Benzyl-3-azabicyclo[3.1.0]hexane,
70110-45-1 [RN]
http://en.atomaxchem.com/70110-45-1.html
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41701]
    • Safety:

      20/21/22 Novochemy [NC-41701]
      20/21/36/37/39 Novochemy [NC-41701]
      GHS07; GHS09 Novochemy [NC-41701]
      H332; H403 Novochemy [NC-41701]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41701]
      R52/818 Novochemy [NC-41701]
      Warning Novochemy [NC-41701]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 92.7±15.6 °C
Index of Refraction: 1.603
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.18
Polar Surface Area: 3 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 156.8±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  2235
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.5311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7862
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 7.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  3.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  0.000254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3275 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4595
      Log Koc:  3.662 

 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 = 1.493 (BCF = 31.11)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      576.5  hours   (24.02 days)
    Half-Life from Model Lake :       6399  hours   (266.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            2.75         1000       
   Water     20.4            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 993 hr




                    

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