ChemSpider 2D Image | Azepane | C6H13N


  • Molecular FormulaC6H13N
  • Average mass99.174 Da
  • Monoisotopic mass99.104797 Da
  • ChemSpider ID7828

More details:

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

1H-Azepine, hexahydro- [ACD/Index Name]
Azepan [German] [ACD/IUPAC Name]
Azepane [ACD/IUPAC Name]
Azépane [French] [ACD/IUPAC Name]
103-85-5 [RN]
111-49-9 [RN]
111-55-7 [RN]

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

AI3-08223 [DBID]
AI3-26610 [DBID]
BRN 0001084 [DBID]
BRN 1762308 [DBID]
CHEBI:32616 [DBID]
CP 18407 [DBID]
NCGC00091040-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-34 Alfa Aesar B24007
      10-20/21-25-34 Alfa Aesar B24007
      26-36/37/39-45 Alfa Aesar B24007
      3 Alfa Aesar B24007
      9-20-23-26-36/37/39-45-60 Alfa Aesar B24007
      Danger Alfa Aesar B24007
      DANGER: FLAMMABLE, POISON, CORROSIVE, burns skin & eyes. Alfa Aesar B24007
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar B24007
      H225-H314-H302-H312-H332 Alfa Aesar B24007
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B24007
      Very Toxic/Highly Flammable/Corrosive SynQuest 3H31-1-1H
  • Gas Chromatography
    • Retention Index (Kovats):

      985 (estimated with error: 83) NIST Spectra mainlib_229224, replib_1020
    • Retention Index (Normal Alkane):

      864 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 111499; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111499; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
    • Retention Index (Linear):

      1178 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 111499; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 142.7±8.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 120.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  138 deg C
    VP  (exp database):  8.09E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.408e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.19e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4907e+005 mg/L
    Wat Sol (Exper. database match) =  31900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
   Exper Database: 6.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.600  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5687
   Biowin6 (MITI Non-Linear Model):   0.6894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2933
 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):  1.08E+003 Pa (8.09 mm Hg)
  Log Koa (Koawin est  ): 5.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-009 
       Octanol/air (Koa) model:  4.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-007 
       Mackay model           :  2.22E-007 
       Octanol/air (Koa) model:  3.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0202 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.2
      Log Koc:  2.236 

 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 = 0.593 (BCF = 3.919)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      95.98  hours   (3.999 days)
    Half-Life from Model Lake :       1131  hours   (47.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.377           2.85         1000       
   Water     36.2            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 381 hr


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