Dicyanoacetylene C4N2 structure – Flashcards

Flashcard maker : Amber Moore

C4N2 structure
Molecular Formula C4N2
Average mass 76.056 Da
Density 1.2±0.1 g/cm3
Boiling Point 76.5±9.0 °C at 760 mmHg
Flash Point -7.4±12.6 °C
Molar Refractivity 18.4±0.3 cm3
Polarizability 7.3±0.5 10-24cm3
Surface Tension 68.6±3.0 dyne/cm
Molar Volume 64.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      20.5 °C Jean-Claude Bradley Open Melting Point Dataset 18684
  • Gas Chromatography
    • Retention Index (Kovats):

      927 (estimated with error: 83) NIST Spectra mainlib_367

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

Density: 1.2±0.1 g/cm3
Boiling Point: 76.5±9.0 °C at 760 mmHg
Vapour Pressure: 100.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: -7.4±12.6 °C
Index of Refraction: 1.482
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.31
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.31
Polar Surface Area: 48 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 64.6±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) = -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 101 (Mean VP of Antoine & Grain methods)
 MP (exp database): 20.5 deg C
 BP (exp database): 76.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.35 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.011E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.35 (KowWin est)
 Log Kaw used: -5.999 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.649
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3253
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8663 (weeks )
 Biowin4 (Primary Survey Model) : 3.6076 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6292
 Biowin6 (MITI Non-Linear Model): 0.6895
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.31E+004 Pa (97.9 mm Hg)
 Log Koa (Koawin est ): 4.649
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.3E-010 
 Octanol/air (Koa) model: 1.09E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.3E-009 
 Mackay model : 1.84E-008 
 Octanol/air (Koa) model: 8.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6912 E-12 cm3/molecule-sec
 Half-Life = 15.475 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000008 E-17 cm3/molecule-sec
 Half-Life =152799.818 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.33E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.23
 Log Koc: 1.451 

 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: -1.35 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.084E+004 hours (868.4 days)
 Half-Life from Model Lake : 2.274E+005 hours (9477 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.549 371 1000 
 Water 39.5 360 1000 
 Soil 59.9 720 1000 
 Sediment 0.0722 3.24e+003 0 
 Persistence Time: 557 hr




 

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