ChemSpider 2D Image | 7-Azabicyclo[2.2.1]hepta-2,5-diene | C6H7N


  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID122519

More details:

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

7-Azabicyclo[2.2.1]hepta-2,5-dien [German] [ACD/IUPAC Name]
7-Azabicyclo[2.2.1]hepta-2,5-diene [ACD/Index Name] [ACD/IUPAC Name]
7-Azabicyclo[2.2.1]hepta-2,5-diène [French] [ACD/IUPAC Name]
7092-27-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 168.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 58.1±14.2 °C
Index of Refraction: 1.557
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 58.74
Polar Surface Area: 12 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 87.8±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.482e+005
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -3.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5180
   Biowin6 (MITI Non-Linear Model):   0.3561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7982
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  500 Pa (3.75 mm Hg)
  Log Koa (Koawin est  ): 4.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-009 
       Octanol/air (Koa) model:  3.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-007 
       Mackay model           :  4.8E-007 
       Octanol/air (Koa) model:  2.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5800 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 3.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.9
      Log Koc:  2.209 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       73.7  hours   (3.071 days)
    Half-Life from Model Lake :      884.9  hours   (36.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0856          0.506        1000       
   Water     46.8            360          1000       
   Soil      53              720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 327 hr


Click to predict properties on the Chemicalize site

Feedback Form