Malononitrile C3H2N2 structure – Flashcards
Flashcard maker : Kate Moore
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| 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
- Miscellaneous
- Gas Chromatography
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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