Benzylamine C7H9N structure

C7H9N structure
Molecular Formula C7H9N
Average mass 107.153 Da
Density 1.0±0.1 g/cm3
Boiling Point 185.0±0.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 38.8±3.0 dyne/cm
Molar Volume 109.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an ammoniacal odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Combustible. Incompatible with strong oxidizing agents,strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-34 Alfa Aesar A10997
      26-36/37/39-45 Alfa Aesar A10997
      8 Alfa Aesar A10997
      Corrosive/Harmful/Lachrymatory/Air Sensitive/Store under Argon SynQuest 3630-1-10
      Danger Alfa Aesar A10997
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10997
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A10997
      H314-H302-H312 Alfa Aesar A10997
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A10997
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1037 (estimated with error: 83) NIST Spectra mainlib_20081, replib_1384, replib_61506, replib_227560
      1035 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100469; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100469; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      994 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100469; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      994.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 100469; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      995 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 100469; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      983.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 100469; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1307 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 100469; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.547
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 26 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 109.4±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) = 1.07
 Log Kow (Exper. database match) = 1.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.757 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10 deg C
 BP (exp database): 185 deg C
 VP (exp database): 6.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.328e+005
 log Kow used: 1.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 30800 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.12E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.09 (exp database)
 Log Kaw used: -4.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.692
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9785
 Biowin2 (Non-Linear Model) : 0.9878
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0088 (weeks )
 Biowin4 (Primary Survey Model) : 3.7413 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4120
 Biowin6 (MITI Non-Linear Model): 0.4070
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7471
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 87.1 Pa (0.653 mm Hg)
 Log Koa (Koawin est ): 5.692
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.45E-008 
 Octanol/air (Koa) model: 1.21E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-006 
 Mackay model : 2.76E-006 
 Octanol/air (Koa) model: 9.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.5313 E-12 cm3/molecule-sec
 Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.717 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 389
 Log Koc: 2.590 

 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 = 0.139 (BCF = 1.378)
 log Kow used: 1.09 (expkow database)

 Volatilization from Water:
 Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 991.4 hours (41.31 days)
 Half-Life from Model Lake : 1.09E+004 hours (454.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.902 7.43 1000 
 Water 42.6 360 1000 
 Soil 56.4 720 1000 
 Sediment 0.0871 3.24e+003 0 
 Persistence Time: 368 hr




 

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