ChemSpider 2D Image | Azonane | C8H17N

Azonane

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID72041

More details:

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

1H-Azonine, octahydro- [ACD/Index Name]
227-115-0 [EINECS]
5661-71-2 [RN]
Azacyclononane
Azonan [German] [ACD/IUPAC Name]
Azonane [ACD/IUPAC Name]
Azonane [French] [ACD/IUPAC Name]
Octahydro-1H-azonine
Octamethyleneimine
[5661-71-2] [RN]
More...

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

NCIOpen2_001490 [DBID]
NSC74469 [DBID]
NSC90799 [DBID]
NSC91021 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 189.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 61.4±16.5 °C
Index of Refraction: 1.430
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 155.7±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.394  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -19 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5121
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5247
   Biowin6 (MITI Non-Linear Model):   0.6131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0533
 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):  48 Pa (0.36 mm Hg)
  Log Koa (Koawin est  ): 5.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-008 
       Octanol/air (Koa) model:  6.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  5.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8463 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  585.9
      Log Koc:  2.768 

 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 = 1.349 (BCF = 22.36)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      56.18  hours   (2.341 days)
    Half-Life from Model Lake :      707.5  hours   (29.48 days)

 Removal In Wastewater Treatment:
    Total removal:               4.28  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.52  percent
    Total to Air:                0.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.76         1000       
   Water     26.2            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 440 hr

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