Gramine C11H14N2 structure – Flashcards

Flashcard maker : Donna Chou

Molecular Formula C11H14N2
Average mass 174.242 Da
Density 1.1±0.1 g/cm3
Boiling Point 293.9±15.0 °C at 760 mmHg
Flash Point 131.5±20.4 °C
Molar Refractivity 56.4±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 46.1±3.0 dyne/cm
Molar Volume 158.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      132 °C TCI D0653
      132-134 °C (Literature) Indofine
      128-131 °C Merck Millipore 1547, 804242
      138.5 °C Jean-Claude Bradley Open Melting Point Dataset 21024
      132-134 °C LabNetwork LN00197314
      132-134 °C (Literature) Indofine
      138-139 °C FooDB FDB014498
    • Experimental Flash Point:

      167 °C LabNetwork LN00197314
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      132 °C TCI
      132 °C TCI D0653
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      P309+P311; P211; P242 Novochemy
      R52/53 Novochemy
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1512 (estimated with error: 83) NIST Spectra mainlib_352447, replib_6944, replib_286978, replib_229051, replib_258433
    • Retention Index (Normal Alkane):

      1620 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 150 0C (2 min) ^15 0C/min -> 250 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 87525; Active phase: DB-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: El-Shazly, A.; Ateya, A.-M.M.; Wink, M., Quinolizidine alkaloid profiles of lupunus varius orientalis. L. albus albus, L. hartwegii, and L. densiflorus, Z. Naturforsch., 56c, 2001, 21-30., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 180 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 87525; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Przybylak, J.K.; Ciesiolka, D.; Wysocka, W.; Garcia-Lopez, P.M.; Ruiz-Lopez, M.A.; Wysocki, W.; Gulewicz, K., Alkaloid profiles of Mexican wild lupin and an effect of alkaloid preparation from Lupinus exaltatus seeds on growth and yield of paprika (Capsicum annuum L.), Ind. Crops Prod., 21, 2005, 1-7.) NIST Spectra nist ri
      1622 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; CAS no: 87525; Active phase: DB-1; Data type: Normal alkane RI; Authors: Wink, M.; Meissner, C.; Witte, L., Patterns of quinolizidine alkaloids in 56 species of the genus Lupinus, Phytochemistry, 38(1), 1995, 139-153.) NIST Spectra nist ri
    • Retention Index (Linear):

      1684.2 (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: 87525; 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: 1.1±0.1 g/cm3
Boiling Point: 293.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.5±20.4 °C
Index of Refraction: 1.631
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.45
Polar Surface Area: 19 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 158.4±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) = 1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.24E-005 (Modified Grain method)
 MP (exp database): 138.5 deg C
 Subcooled liquid VP: 0.00101 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): 3.44e+004
 log Kow used: 1.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3180.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.85E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.45 (KowWin est)
 Log Kaw used: -7.703 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.153
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4593
 Biowin2 (Non-Linear Model) : 0.1560
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3083 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0951
 Biowin6 (MITI Non-Linear Model): 0.0558
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8824
 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): 0.135 Pa (0.00101 mm Hg)
 Log Koa (Koawin est ): 9.153
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-005 
 Octanol/air (Koa) model: 0.000349 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000804 
 Mackay model : 0.00178 
 Octanol/air (Koa) model: 0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 277.2158 E-12 cm3/molecule-sec
 Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.780 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3848
 Log Koc: 3.585 

 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 = 0.418 (BCF = 2.619)
 log Kow used: 1.45 (estimated)

 Volatilization from Water:
 Henry LC: 4.85E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.594E+006 hours (6.64E+004 days)
 Half-Life from Model Lake : 1.738E+007 hours (7.243E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 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 0.0052 0.926 1000 
 Water 34.5 900 1000 
 Soil 65.4 1.8e+003 1000 
 Sediment 0.0848 8.1e+003 0 
 Persistence Time: 1.11e+003 hr


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