UNII:6XL7O3V13L C9H13N structure

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C9H13N structure
Molecular Formula C9H13N
Average mass 135.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 210.0±0.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 36.3±3.0 dyne/cm
Molar Volume 143.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      140-142 °C LabNetwork LN00225388
    • Experimental Boiling Point:

      210 °C Alfa Aesar
      210 °C Alfa Aesar B22942
      82-84 °C / 10 mmHg (226.8884-229.6293 °C / 760 mmHg)
      SynQuest 65474, 3730-1-Z4
      82-84 °C / 10 mm (226.8884-229.6293 °C / 760 mmHg)
      82-84 °C / 10 mm (226.8884-229.6293 °C / 760 mmHg)
      LabNetwork LN00225388
    • Experimental LogP:

      1.806 Vitas-M STK661607
    • Experimental Flash Point:

      84 °C Alfa Aesar
      84 °C Alfa Aesar B22942
      79 °C SynQuest 65474, 3730-1-Z4
    • Experimental Gravity:

      0.93 g/mL SynQuest 3730-1-Z4
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar B22942
      34 Alfa Aesar B22942
      Corrosive SynQuest 3730-1-Z4, 65474
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B22942
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 83) NIST Spectra mainlib_379968, replib_298723
    • Retention Index (Linear):

      1129.7 (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: 582229; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.26
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: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 143.2±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) = 1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
 BP (exp database): 210 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.829e+004
 log Kow used: 1.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5492.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-006 atm-m3/mole
 Group Method: 2.50E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.371E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.76 (KowWin est)
 Log Kaw used: -4.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.115
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0198
 Biowin2 (Non-Linear Model) : 0.9898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8720 (weeks )
 Biowin4 (Primary Survey Model) : 3.6323 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4243
 Biowin6 (MITI Non-Linear Model): 0.4133
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6195
 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): 26.8 Pa (0.201 mm Hg)
 Log Koa (Koawin est ): 6.115
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-007 
 Octanol/air (Koa) model: 3.2E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-006 
 Mackay model : 8.96E-006 
 Octanol/air (Koa) model: 2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.8634 E-12 cm3/molecule-sec
 Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1186
 Log Koc: 3.074 

 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 = 0.652 (BCF = 4.484)
 log Kow used: 1.76 (estimated)

 Volatilization from Water:
 Henry LC: 2.5E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2724 hours (113.5 days)
 Half-Life from Model Lake : 2.982E+004 hours (1242 days)

 Removal In Wastewater Treatment:
 Total removal: 2.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.98 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.653 6.6 1000 
 Water 33.7 360 1000 
 Soil 65.5 720 1000 
 Sediment 0.0951 3.24e+003 0 
 Persistence Time: 422 hr


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