Tricyanoaminopropene C6H4N4 structure

Flashcard maker : Jacob Patel

C6H4N4 structure
Molecular FormulaC6H4N4
Average mass132.123 Da
Density1.3┬▒0.1 g/cm3
Boiling Point591.9┬▒50.0 °C at 760 mmHg
Flash Point311.8┬▒30.1 °C
Molar Refractivity32.9┬▒0.3 cm3
Polarizability13.0┬▒0.5 10-24cm3
Surface Tension71.6┬▒3.0 dyne/cm
Molar Volume104.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      169 ┬░C TCI A1097
      171.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 18807
      170-173 ┬░C SynQuest 57837, 3337-1-Y1
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      169 ┬░C TCI
      169 ┬░C TCI A1097
  • Gas Chromatography
    • Retention Index (Kovats):

      1559 (estimated with error: 83) NIST Spectra mainlib_234761, replib_288749, replib_292052, replib_59495

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

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 591.9┬▒50.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3┬▒3.0 kJ/mol
Flash Point: 311.8┬▒30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 32.9┬▒0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.26
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.26
Polar Surface Area: 97 Å2
Polarizability: 13.0┬▒0.5 10-24cm3
Surface Tension: 71.6┬▒3.0 dyne/cm
Molar Volume: 104.6┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -1.49
 Log Kow (Exper. database match) = -0.13
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 339.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 99.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.43E-006 (Modified Grain method)
 MP (exp database): 170-173 deg C
 Subcooled liquid VP: 0.000234 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): 6.444e+005
 log Kow used: -0.13 (expkow database)
 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
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.29E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.005E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.13 (exp database)
 Log Kaw used: -11.756 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.626
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.7595
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6845 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5048 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6167
 Biowin6 (MITI Non-Linear Model): 0.3913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0394
 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): 0.0312 Pa (0.000234 mm Hg)
 Log Koa (Koawin est ): 11.626
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.62E-005 
 Octanol/air (Koa) model: 0.104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00346 
 Mackay model : 0.00763 
 Octanol/air (Koa) model: 0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0223 E-12 cm3/molecule-sec
 Half-Life = 10.463 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.002844 E-17 cm3/molecule-sec
 Half-Life = 402.989 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 202.4
 Log Koc: 2.306 

 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: -0.13 (expkow database)

 Volatilization from Water:
 Henry LC: 4.29E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.569E+010 hours (6.537E+008 days)
 Half-Life from Model Lake : 1.711E+011 hours (7.131E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 6.11e-007 245 1000 
 Water 46 900 1000 
 Soil 54 1.8e+003 1000 
 Sediment 0.0888 8.1e+003 0 
 Persistence Time: 979 hr


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