HARMALINE C13H14N2O structure

Flashcard maker : Lily Taylor

C13H14N2O structure
Molecular Formula C13H14N2O
Average mass 214.263 Da
Density 1.3±0.1 g/cm3
Boiling Point 392.1±42.0 °C at 760 mmHg
Flash Point 191.0±27.9 °C
Molar Refractivity 61.9±0.5 cm3
Polarizability 24.6±0.5 10-24cm3
Surface Tension 42.6±7.0 dyne/cm
Molar Volume 170.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      376 FooDB FDB002148
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      230 °C Jean-Claude Bradley Open Melting Point Dataset 25959
      241 °C Biosynth H-1100, H-1102
      231 °C Biosynth H-1100, H-1102
      232-234 °C Indofine
      [H-001]
      250-251 °C / 227 mmHg FooDB FDB002148
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      232-234 °C Indofine
      [H-001]
      251 °C TCI H1237
  • Miscellaneous
    • Safety:

      GHS07 Biosynth H-1100, H-1102
      H302; H312; H332 Biosynth H-1100, H-1102
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth H-1100, H-1102
      Warning Biosynth H-1100, H-1102
    • Chemical Class:

      alkaloid Microsource
      [01500864]
    • Drug Status:

      experimental Microsource
      [01500864]
    • Compound Source:

      Alkaloid from Peganum harmala, Passiflora incarnata, Banisteria caapi and some Banisteriopsis spp. (Zygophyllaceae, Passifloraceae, Malphigiaceae) Zerenex Molecular
      [ZBioX-0448]
      Peganium harmala Microsource
      [01500864]
    • Bio Activity:

      Possesses antiparkinsonian props. ; Zerenex Molecular
      [ZBioX-0448]
  • Gas Chromatography
    • Retention Index (Kovats):

      1912 (estimated with error: 89) NIST Spectra mainlib_352408, replib_9965, replib_246225, replib_248836, replib_379638, replib_248362
    • Retention Index (Linear):

      2266 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 304212; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 191.0±27.9 °C
Index of Refraction: 1.647
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.36
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 21.15
ACD/KOC (pH 7.4): 266.39
Polar Surface Area: 37 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 170.5±7.0 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) = 4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 365.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 131.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.85E-006 (Modified Grain method)
 Subcooled liquid VP: 5.7E-005 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): 4.051
 log Kow used: 4.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.46E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.64 (KowWin est)
 Log Kaw used: -6.998 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.638
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8321
 Biowin2 (Non-Linear Model) : 0.9422
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5472 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2594
 Biowin6 (MITI Non-Linear Model): 0.1387
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3269
 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): 0.0076 Pa (5.7E-005 mm Hg)
 Log Koa (Koawin est ): 11.638
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000395 
 Octanol/air (Koa) model: 0.107 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0141 
 Mackay model : 0.0306 
 Octanol/air (Koa) model: 0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 203.2945 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.631 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6555
 Log Koc: 3.817 

 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 = 2.870 (BCF = 741.5)
 log Kow used: 4.64 (estimated)

 Volatilization from Water:
 Henry LC: 2.46E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.484E+005 hours (1.452E+004 days)
 Half-Life from Model Lake : 3.801E+006 hours (1.584E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 63.14 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 62.57 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 0.0124 1.26 1000 
 Water 10.8 900 1000 
 Soil 78 1.8e+003 1000 
 Sediment 11.2 8.1e+003 0 
 Persistence Time: 1.74e+003 hr




 

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