Malononitrile C3H2N2 structure – Flashcards

Flashcard maker : Kate Moore

C3H2N2 structure
Molecular Formula C3H2N2
Average mass 66.061 Da
Density 1.0±0.1 g/cm3
Boiling Point 218.5±0.0 °C at 760 mmHg
Flash Point 112.2±0.0 °C
Molar Refractivity 15.8±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 45.2±3.0 dyne/cm
Molar Volume 64.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      30-34 °C SynQuest
      30-34 °C Alfa Aesar
      30-33 °C Merck Millipore 1648, 806189
      34 °C Jean-Claude Bradley Open Melting Point Dataset 13125
      32 °C Jean-Claude Bradley Open Melting Point Dataset 26670, 7432
      30-34 °C Alfa Aesar A15046
      30-34 °C SynQuest 57804, 3137-1-Y2
      30-32 °C Oakwood 075146
      30-32 °C (Literature) LabNetwork LN00222908
    • Experimental Boiling Point:

      220-222 °C Alfa Aesar
      426 F (218.8889 °C)
      NIOSH OO3150000
      220-222 °C Alfa Aesar A15046
      220 °C SynQuest 57804, 3137-1-Y2
      220 °C Oakwood 075146
      220 °C (Literature) LabNetwork LN00222908
    • Experimental Ionization Potent:

      12.88 Ev NIOSH OO3150000
    • Experimental LogP:

      -0.5 Vitas-M STL168026
    • Experimental Flash Point:

      32 °C TCI M0033
      112 °C Alfa Aesar
      112 °C Alfa Aesar
      112 °F (44.4444 °C)
      Alfa Aesar A15046
      86 °C SynQuest 57804, 3137-1-Y2
      86 °C Oakwood 075146
      112 °C LabNetwork LN00222908
    • Experimental Gravity:

      1.049 g/mL Alfa Aesar A15046
      1.049 g/mL SynQuest 3137-1-Y2
      1.049 g/mL Oakwood 075146
      1.049 g/l Fluorochem 075146
    • Experimental Refraction Index:

      1.415 Alfa Aesar A15046
    • Experimental Solubility:

      13% NIOSH OO3150000
      Soluble in water Alfa Aesar A15046
  • Miscellaneous
    • Appearance:

      White powder or colorless crystals. [Note: Melts above 90F. Forms cyanide in the body.] NIOSH OO3150000
    • Safety:

      23/24/25-50/53 Alfa Aesar A15046
      23-27-45-60-61 Alfa Aesar A15046
      6.1 Alfa Aesar A15046
      Danger Alfa Aesar A15046
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15046
      H301-H311-H331-H400-H410 Alfa Aesar A15046
      P261-P280-P301+P310-P361-P405-P501a Alfa Aesar A15046
      T,N Abblis Chemicals AB1002438
      Toxic/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 3137-1-Y2, 57804
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH OO3150000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH OO3150000
    • Symptoms:

      Irritation eyes, skin, nose, throat; headache, dizziness, lassitude (weakness, exhaustion), confusion, convulsions; dyspnea (breathing difficulty); abdominal pain, nausea, vomiting NIOSH OO3150000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, cardiovascular system NIOSH OO3150000
    • Incompatibility:

      Strong bases [Note: May polymerize violently on prolonged heating at 265F, or in contact with strong bases at lower temperatures.] NIOSH OO3150000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH OO3150000
    • Exposure Limits:

      NIOSH REL : TWA 3 ppm (8 mg/m 3 ) OSHA PEL : none NIOSH OO3150000
  • Gas Chromatography
    • Retention Index (Kovats):

      810 (estimated with error: 83) NIST Spectra mainlib_229070, replib_156006, replib_290869
      801 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 10 m; Column type: Capillary; Start T: 120 C; CAS no: 109773; Active phase: SE-33; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Kovats RI; Authors: Juvancz, Z.; Cserhati, T.; Markides, K.E.; Bradshaw, J.S.; Lee, M.L., Characterization of some new polysiloxane stationary phases by principal component analysis, Chromatographia, 38(3/4), 1994, 227-231.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      774.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 109773; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 112.2±0.0 °C
Index of Refraction: 1.402
Molar Refractivity: 15.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.52
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.52
Polar Surface Area: 48 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 64.8±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) = -0.60
 Log Kow (Exper. database match) = -0.60
 Exper. Ref: Tanii,H & Hashimoto,K (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 186.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.114 (Modified Grain method)
 MP (exp database): 32 deg C
 BP (exp database): 218.5 deg C
 VP (exp database): 2.00E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.235 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.412e+005
 log Kow used: -0.60 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.33e+005 mg/L (25 deg C)
 Exper. Ref: HUGHES,DW (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 133000.00
 Exper. Ref: HUGHES,DW (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.108E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.60 (exp database)
 Log Kaw used: -6.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.685
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3301
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8884 (weeks )
 Biowin4 (Primary Survey Model) : 3.6220 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7083
 Biowin6 (MITI Non-Linear Model): 0.8199
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8621
 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): 31.3 Pa (0.235 mm Hg)
 Log Koa (Koawin est ): 5.685
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.57E-008 
 Octanol/air (Koa) model: 1.19E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.46E-006 
 Mackay model : 7.66E-006 
 Octanol/air (Koa) model: 9.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0337 E-12 cm3/molecule-sec
 Half-Life = 317.225 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.56E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.31
 Log Koc: 1.185 

 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: -0.60 (expkow database)

 Volatilization from Water:
 Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.747E+004 hours (1561 days)
 Half-Life from Model Lake : 4.088E+005 hours (1.703E+004 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 0.293 7.61e+003 1000 
 Water 39.1 360 1000 
 Soil 60.5 720 1000 
 Sediment 0.0717 3.24e+003 0 
 Persistence Time: 570 hr


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