Tryptoline C11H12N2 structure

C11H12N2 structure
Molecular Formula C11H12N2
Average mass 172.226 Da
Density 1.2±0.1 g/cm3
Boiling Point 351.6±32.0 °C at 760 mmHg
Flash Point 166.5±25.1 °C
Molar Refractivity 54.1±0.3 cm3
Polarizability 21.4±0.5 10-24cm3
Surface Tension 52.6±3.0 dyne/cm
Molar Volume 144.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-09601]
    • Safety:

      20/21/22 Novochemy
      [NC-09601]
      20/21/36/37/39 Novochemy
      [NC-09601]
      GHS07; GHS09 Novochemy
      [NC-09601]
      H304; H403 Novochemy
      [NC-09601]
      IRRITANT Alfa Aesar H26653
      IRRITANT Matrix Scientific 038815
      P309+P311; P211; P242 Novochemy
      [NC-09601]
      R22 Novochemy
      [NC-09601]
      Warning Novochemy
      [NC-09601]
    • Chemical Class:

      alkaloid Microsource
      [01500939]
    • Drug Status:

      undetermined activity Microsource
      [01500939]
    • Compound Source:

      Elaenus spp Microsource
      [01500939]
    • Bio Activity:

      Sympatholytic Zerenex Molecular
      [ZBioX-0458]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.5±25.1 °C
Index of Refraction: 1.670
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 144.7±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) = 1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 119.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000219 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.563e+004
 log Kow used: 1.32 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4484.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.252E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.32 (KowWin est)
 Log Kaw used: -8.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.679
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8741
 Biowin2 (Non-Linear Model) : 0.9047
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7682 (weeks )
 Biowin4 (Primary Survey Model) : 3.5740 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1742
 Biowin6 (MITI Non-Linear Model): 0.0942
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3825
 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): 0.0292 Pa (0.000219 mm Hg)
 Log Koa (Koawin est ): 9.679
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000103 
 Octanol/air (Koa) model: 0.00117 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0037 
 Mackay model : 0.00815 
 Octanol/air (Koa) model: 0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 283.5190 E-12 cm3/molecule-sec
 Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.163 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6374
 Log Koc: 3.804 

 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 = 0.316 (BCF = 2.071)
 log Kow used: 1.32 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.181E+006 hours (2.992E+005 days)
 Half-Life from Model Lake : 7.834E+007 hours (3.264E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00227 0.906 1000 
 Water 31.5 360 1000 
 Soil 68.4 720 1000 
 Sediment 0.0691 3.24e+003 0 
 Persistence Time: 626 hr




 

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