Cyanamide CH2N2 structure

Flashcard maker : Dennis Jennings

Molecular FormulaCH2N2
Average mass42.040 Da
Density1.0±0.1 g/cm3
Boiling Point258.5±0.0 °C at 760 mmHg
Flash Point1.2±22.6 °C
Molar Refractivity10.1±0.3 cm3
Polarizability4.0±0.5 10-24cm3
Surface Tension45.4±3.0 dyne/cm
Molar Volume42.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      43-47 °C Alfa Aesar
      44 °C Oxford University Chemical Safety Data (No longer updated) More details
      44 °C Jean-Claude Bradley Open Melting Point Dataset 15673
      45.56 °C Jean-Claude Bradley Open Melting Point Dataset 19904
      45 °C Jean-Claude Bradley Open Melting Point Dataset 6685
      43-47 °C Alfa Aesar L03744
      44-46 °C SynQuest 57803, 61460, 3137-1-Y0, 3137-1-Y5
      45-46 °C Oakwood 094456
    • Experimental Boiling Point:

      132-138 deg C / 12 mm (288.6127-296.7201 °C / 760 mmHg)
      Alfa Aesar
      500 F (260 °C)
      (Decomposes) NIOSH GS5950000
      83 °C Oxford University Chemical Safety Data (No longer updated) More details
      132-138 °C / 12 mm (288.6127-296.7201 °C / 760 mmHg)
      Alfa Aesar L03744
      132-138 °C SynQuest 57803, 61460, 3137-1-Y0, 3137-1-Y5
      83 °C / 0.5 mm (324.7396 °C / 760 mmHg)
      Oakwood 094456
    • Experimental Ionization Potent:

      10.65 Ev NIOSH GS5950000
    • Experimental Flash Point:

      141 °C Alfa Aesar
      286 F (141.1111 °C)
      NIOSH GS5950000
      141 °C Oxford University Chemical Safety Data (No longer updated) More details
      141 °C Alfa Aesar
      141 °F (60.5556 °C)
      Alfa Aesar L03744
      141 °C SynQuest 57803, 61460, 3137-1-Y0, 3137-1-Y5
      141 °C Oakwood 094456
    • Experimental Gravity:

      1.06 g/mL SynQuest
      1.06 g/l SynQuest 57803, 61460, 3137-1-Y0, 3137-1-Y5
      1.282 g/mL SynQuest 3137-1-Y0, 3137-1-Y5
      25 g/mL SynQuest 3137-1-Y0, 3137-1-Y5
      1.282 g/mL Alfa Aesar L03744
      1.28 g/mL SynQuest 3137-1-Y0, 3137-1-Y5
      1.082 g/mL SynQuest 3137-1-Y0, 3137-1-Y5
      1.282 g/mL Oakwood 094456
    • Experimental Refraction Index:

      1.405 SynQuest 3137-1-Y0, 3137-1-Y5
  • Miscellaneous
    • Appearance:

      Crystalline solid. NIOSH GS5950000
      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable – heat sensitive. Incompatible with strong oxidizing agents, strong reducing agents,bases, acids, iron and its salts, steel, brass, lead, moisture. Reacts with acids toproduce very toxic gas. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 125 mg kg-1, SKN-RAT LD50 874 mg kg-1, ORL-MUS LD50 388 mg kg-1, IPR-MUS LD50 200 mg kg-1, ORL-RBT LD50 150 mg kg-1, SKN-RBT LD50 590 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21-25-36/38-43 Alfa Aesar L03744
      3-22-36/37-45 Alfa Aesar L03744
      8 Alfa Aesar L03744
      Danger Alfa Aesar L03744
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L03744
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L03744
      H301-H312-H315-H319-H317 Alfa Aesar L03744
      P261-P280h-P235-P305+P351+P338-P309-P310 Alfa Aesar L03744
      R21,R25,36/37/38,R43 SynQuest 3137-1-Y0, 3137-1-Y5
      S23,S24/25,S26,S36/37/39,S45 SynQuest 3137-1-Y0, 3137-1-Y5
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Irritant/Light Sensitive/Hygroscopic/Keep Cold/Store under Argon SynQuest 3137-1-Y0, 3137-1-Y5
      Toxic/Harmful/Irritant/Light Sensitive/Hygroscopic/Store under Argon/Keep Cold SynQuest 3137-1-Y0, 57803, 3137-1-Y5, 61460
      Toxic/Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 3137-1-Y0, 57803, 3137-1-Y5, 61460
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GS5950000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GS5950000
    • Symptoms:

      Irritation eyes, skin, respiratory system; eye, skin burns; miosis, salivation, lacrimation (discharge of tears), twitching; Antabuse-like effects NIOSH GS5950000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH GS5950000
    • Incompatibility:

      Above 104F: Moisture, acids, or alkalis; 1,2-phenylene diamine salts [Note: Polymerization may occur on evaporation of aqueous solutions.] NIOSH GS5950000
    • 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 GS5950000
    • Exposure Limits:

      NIOSH REL : TWA 2 mg/m 3 OSHA PEL ?: none NIOSH GS5950000

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 1.2±22.6 °C
Index of Refraction: 1.397
Molar Refractivity: 10.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.43
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.43
Polar Surface Area: 50 Å2
Polarizability: 4.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 42.1±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) = -0.81
 Log Kow (Exper. database match) = -0.82
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14 (Modified Grain method)
 MP (exp database): 44 deg C
 BP (exp database): 83 @ 0.5 mm Hg deg C
 VP (exp database): 3.75E-03 mm Hg at 20 deg C
 Subcooled liquid VP: 0.00578 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.515e+005
 log Kow used: -0.82 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+005 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 500000.00
 Exper. Ref: SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.59E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.189E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.82 (exp database)
 Log Kaw used: -7.975 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.155
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7275
 Biowin2 (Non-Linear Model) : 0.9177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1063 (weeks )
 Biowin4 (Primary Survey Model) : 3.7871 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5871
 Biowin6 (MITI Non-Linear Model): 0.7878
 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): 0.771 Pa (0.00578 mm Hg)
 Log Koa (Koawin est ): 7.155
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.89E-006 
 Octanol/air (Koa) model: 3.51E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000141 
 Mackay model : 0.000311 
 Octanol/air (Koa) model: 0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.5
 Log Koc: 0.653 

 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: -0.82 (expkow database)

 Volatilization from Water:
 Henry LC: 2.59E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.466E+006 hours (6.107E+004 days)
 Half-Life from Model Lake : 1.599E+007 hours (6.662E+005 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 0.0061 1e+005 1000 
 Water 38.9 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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