Azepane C6H13N structure

C6H13N structure
Molecular Formula C6H13N
Average mass 99.174 Da
Density 0.8±0.1 g/cm3
Boiling Point 142.7±8.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 31.0±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 120.2±3.0 cm3
  • 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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