2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane C12F4N4 structure – Flashcards

Flashcard maker : Clarence Louder

C12F4N4 structure
Molecular Formula C12F4N4
Average mass 276.149 Da
Density 1.6±0.1 g/cm3
Boiling Point -89.6±40.0 °C at 760 mmHg
Flash Point -100.4±27.3 °C
Molar Refractivity 53.6±0.4 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 53.7±5.0 dyne/cm
Molar Volume 175.7±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      286-291 °C SynQuest
      291 °C Matrix Scientific
      291 °C Matrix Scientific 003446
      286-291 °C SynQuest 25866, 3937-2-56
    • Experimental Flash Point:

      110 °C SynQuest 25866, 3937-2-56
  • Miscellaneous
    • Safety:

      Harmful/Irritant SynQuest 25866, 3937-2-56
      R20/21/22,R36/37/38 SynQuest 25866, 3937-2-56
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 25866, 3937-2-56
      TOXIC Matrix Scientific 003446

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

Density: 1.6±0.1 g/cm3
Boiling Point: -89.6±40.0 °C at 760 mmHg
Vapour Pressure: 35523.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.5±3.0 kJ/mol
Flash Point: -100.4±27.3 °C
Index of Refraction: 1.522
Molar Refractivity: 53.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.56
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.56
Polar Surface Area: 95 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 175.7±5.0 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) = 2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 436.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 167.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.59E-008 (Modified Grain method)
 Subcooled liquid VP: 1.05E-006 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): 114.4
 log Kow used: 2.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.961e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.06E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.140E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.23 (KowWin est)
 Log Kaw used: -9.075 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.305
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.8441
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2594 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1885 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2467
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 0.00014 Pa (1.05E-006 mm Hg)
 Log Koa (Koawin est ): 11.305
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0214 
 Octanol/air (Koa) model: 0.0495 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.436 
 Mackay model : 0.632 
 Octanol/air (Koa) model: 0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4853 E-12 cm3/molecule-sec
 Half-Life = 22.039 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.012960 E-17 cm3/molecule-sec
 Half-Life = 88.426 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.095E+004
 Log Koc: 4.612 

 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 = 1.016 (BCF = 10.38)
 log Kow used: 2.23 (estimated)

 Volatilization from Water:
 Henry LC: 2.06E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.723E+007 hours (1.968E+006 days)
 Half-Life from Model Lake : 5.152E+008 hours (2.147E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.52 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.42 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 0.000364 423 1000 
 Water 19.3 900 1000 
 Soil 80.6 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 1.53e+003 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New