galegine C6H13N3 structure

Flashcard maker : Alicia Bennett

C6H13N3 structure
Molecular Formula C6H13N3
Average mass 127.188 Da
Density 1.0±0.1 g/cm3
Boiling Point 191.6±33.0 °C at 760 mmHg
Flash Point 69.7±25.4 °C
Molar Refractivity 36.7±0.5 cm3
Polarizability 14.6±0.5 10-24cm3
Surface Tension 35.0±7.0 dyne/cm
Molar Volume 125.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      62.5 °C Jean-Claude Bradley Open Melting Point Dataset 19594
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson
      [Structure found in ChemSpider, confirmed from ACD/Dictionary and The Merck Index]
      Pterogyne nitens (Fabaceae) Susan Richardson
      [Structure found in ChemSpider, confirmed from ACD/Dictionary and The Merck Index]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 191.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 69.7±25.4 °C
Index of Refraction: 1.497
Molar Refractivity: 36.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 125.4±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) = 0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.164 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.273e+004
 log Kow used: 0.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.66E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.72 (KowWin est)
 Log Kaw used: -8.168 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.888
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6870
 Biowin2 (Non-Linear Model) : 0.7690
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9181 (weeks )
 Biowin4 (Primary Survey Model) : 3.6642 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3902
 Biowin6 (MITI Non-Linear Model): 0.3431
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6294
 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): 20.3 Pa (0.152 mm Hg)
 Log Koa (Koawin est ): 8.888
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-007 
 Octanol/air (Koa) model: 0.00019 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-006 
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 130.1060 E-12 cm3/molecule-sec
 Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.987 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 370.6
 Log Koc: 2.569 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.72 (estimated)

 Volatilization from Water:
 Henry LC: 1.66E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.978E+006 hours (1.657E+005 days)
 Half-Life from Model Lake : 4.339E+007 hours (1.808E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.00359 0.483 1000 
 Water 36.9 360 1000 
 Soil 63 720 1000 
 Sediment 0.0709 3.24e+003 0 
 Persistence Time: 575 hr




 

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