Hordenine C10H15NO structure

Flashcard maker : Jessica Forbes

Molecular Formula C10H15NO
Average mass 165.232 Da
Density 1.0±0.1 g/cm3
Boiling Point 270.2±23.0 °C at 760 mmHg
Flash Point 123.5±21.3 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 39.8±3.0 dyne/cm
Molar Volume 160.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      117.5 °C Jean-Claude Bradley Open Melting Point Dataset 23256
      158-163 °C (Literature) Chemodex H0099
      117 °C Biosynth Q-100610
      117-119 °C Chemodex H0099
      114-116 °C LabNetwork LN01290271
      118 °C FooDB FDB012750
    • Experimental Boiling Point:

      175 °C / 0.0145 mmHg (610.4274 °C / 760 mmHg)
      Chemodex
      270.2 °C Biosynth Q-100610
      175 °C / 0.0145 mmHg (610.4274 °C / 760 mmHg)
      Chemodex H0099
      11 °C / 173 mmHg (52.2838 °C / 760 mmHg)
      FooDB FDB012750
    • Experimental Flash Point:

      123.5 °C Biosynth Q-100610
    • Experimental Gravity:

      1.12 g/l Chemodex H0099
      123.5 g/mL Biosynth Q-100610
    • Experimental Solubility:

      Soluble in DMF, acetonitrile or chloroform. Chemodex H0099
  • Miscellaneous
    • Appearance:

      Beige to brown powder Chemodex H0099
      Solid. Chemodex H0099
    • Safety:

      GHS07 Biosynth Q-100610
      H302; H317; H319 Biosynth Q-100610
      P280; P305+P351+P338 Biosynth Q-100610
      Warning Biosynth Q-100610
  • Gas Chromatography
    • Retention Index (Kovats):

      1362 (estimated with error: 89) NIST Spectra mainlib_229057, replib_116097, replib_119413
      1495 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 539151; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1485 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 539151; 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
      1490 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 539151; 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
      1495 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 539151; 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
      1476.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 539151; Active phase: SE-30; Substrate: Gas Chrom P and Chromosorb W; Data type: Normal alkane RI; Authors: Lundstrom, J.; Agurell, S., Gas chromatography of peyote alkaloids. A new peyote alkaloid, J. Chromatogr., 36, 1968, 105-108.) 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: 270.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 123.5±21.3 °C
Index of Refraction: 1.542
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 23 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 160.9±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) = 1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 264.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000604 (Modified Grain method)
 MP (exp database): 117.5 deg C
 Subcooled liquid VP: 0.00497 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): 1.226e+005
 log Kow used: 1.53 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7000 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 89023 mg/L
 Wat Sol (Exper. database match) = 7000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-010 atm-m3/mole
 Group Method: 3.97E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.53 (KowWin est)
 Log Kaw used: -7.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.309
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6341
 Biowin2 (Non-Linear Model) : 0.4813
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5607 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2925 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2274
 Biowin6 (MITI Non-Linear Model): 0.1454
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7947
 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): 0.663 Pa (0.00497 mm Hg)
 Log Koa (Koawin est ): 9.309
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.53E-006 
 Octanol/air (Koa) model: 0.0005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000163 
 Mackay model : 0.000362 
 Octanol/air (Koa) model: 0.0385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 121.1056 E-12 cm3/molecule-sec
 Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.060 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000263 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1870
 Log Koc: 3.272 

 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 = 0.482 (BCF = 3.032)
 log Kow used: 1.53 (estimated)

 Volatilization from Water:
 Henry LC: 3.97E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.896E+006 hours (7.899E+004 days)
 Half-Life from Model Lake : 2.068E+007 hours (8.617E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 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 0.00437 2.12 1000 
 Water 32.6 900 1000 
 Soil 67.4 1.8e+003 1000 
 Sediment 0.0837 8.1e+003 0 
 Persistence Time: 1.18e+003 hr




 

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