N-Methylcyclohexanamine C7H15N structure

C7H15N structure
Molecular Formula C7H15N
Average mass 113.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 146.5±8.0 °C at 760 mmHg
Flash Point 29.4±0.0 °C
Molar Refractivity 36.0±0.4 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 27.7±5.0 dyne/cm
Molar Volume 133.9±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/22-34 Alfa Aesar L13872
      23-26-36/37/39-45 Alfa Aesar L13872
      8 Alfa Aesar L13872
      CORROSIVE / HARMFUL Alfa Aesar L13872
      Corrosive/Flammable SynQuest 3231-1-04
      Corrosive/Flammable/Toxic/Harmful/Lachrymatory/Air Sensitive/Store under Argon SynQuest 3231-1-04
      Danger Alfa Aesar L13872
      Danger Biosynth W-108953
      GHS02; GHS05; GHS06 Biosynth W-108953
      H226; H302; H312; H314; H331 Biosynth W-108953
      H314-H226-H302-H332 Alfa Aesar L13872
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L13872
      P261; P280; P305+P351+P338; P310 Biosynth W-108953
  • Gas Chromatography
    • Retention Index (Kovats):

      979 (estimated with error: 83) NIST Spectra mainlib_373150, replib_227880
      934 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 100607; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Svetlova, N.I.; Grigor’eva, D.N.; Terenina, M.B.; Gutnik, S.B., Gas-chromatographic behavior of secondary isoaliphatic and alicyclic amines, J. Anal. Chem. USSR (Engl. Transl.), 36(4), 1981, 501-505, In original 742-747.) NIST Spectra nist ri
    • Retention Index (Linear):

      947 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 100607; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 146.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 29.4±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 36.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 27.7±5.0 dyne/cm
Molar Volume: 133.9±5.0 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) = 2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 149.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61 (Mean VP of Antoine & Grain methods)
 BP (exp database): 147 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.749e+004
 log Kow used: 2.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 86063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.02E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.926E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.10 (KowWin est)
 Log Kaw used: -2.908 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.008
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8475
 Biowin2 (Non-Linear Model) : 0.9249
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9734 (weeks )
 Biowin4 (Primary Survey Model) : 3.7277 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5201
 Biowin6 (MITI Non-Linear Model): 0.5114
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3732
 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): 563 Pa (4.22 mm Hg)
 Log Koa (Koawin est ): 5.008
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-009 
 Octanol/air (Koa) model: 2.5E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-007 
 Mackay model : 4.27E-007 
 Octanol/air (Koa) model: 2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 98.6258 E-12 cm3/molecule-sec
 Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.301 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 58.61
 Log Koc: 1.768 

 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 = 0.915 (BCF = 8.217)
 log Kow used: 2.10 (estimated)

 Volatilization from Water:
 Henry LC: 3.02E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 21.71 hours
 Half-Life from Model Lake : 326.1 hours (13.59 days)

 Removal In Wastewater Treatment:
 Total removal: 3.94 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 1.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.368 2.6 1000 
 Water 30.3 360 1000 
 Soil 69.2 720 1000 
 Sediment 0.12 3.24e+003 0 
 Persistence Time: 389 hr




 

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