(3-Cyano-4,5,5-trimethyl-2(5H)-furanylidene)malononitrile C_{11}H_{9}N_{3}O structure
Molecular Formula | C_{11}H_{9}N_{3}O |
Average mass | 199.209 Da |
Density | 1.2±0.1 g/cm^{3} |
Boiling Point | 256.8±40.0 °C at 760 mmHg |
Flash Point | 96.7±20.2 °C |
Molar Refractivity | 51.4±0.4 cm^{3} |
Polarizability | 20.4±0.5 10^{-24}cm^{3} |
Surface Tension | 52.3±5.0 dyne/cm |
Molar Volume | 165.9±5.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm^{3} |
Boiling Point: | 256.8±40.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
Enthalpy of Vaporization: | 49.4±3.0 kJ/mol |
Flash Point: | 96.7±20.2 °C |
Index of Refraction: | 1.532 |
Molar Refractivity: | 51.4±0.4 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.29 (Adapted Stein & Brown method) Melting Pt (deg C): 136.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method) Subcooled liquid VP: 2.49E-005 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): 4502 log Kow used: 0.85 (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: Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -8.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0424 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2910 (weeks-months) Biowin4 (Primary Survey Model) : 3.2015 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4048 Biowin6 (MITI Non-Linear Model): 0.1022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0059 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): 0.00332 Pa (2.49E-005 mm Hg) Log Koa (Koawin est ): 9.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000904 Octanol/air (Koa) model: 0.00037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0316 Mackay model : 0.0674 Octanol/air (Koa) model: 0.0287 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9517 E-12 cm3/molecule-sec Half-Life = 3.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.484 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003291 E-17 cm3/molecule-sec Half-Life = 348.262 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 221.3 Log Koc: 2.345 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: 0.85 (estimated) Volatilization from Water: Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.186E+006 hours (2.994E+005 days) Half-Life from Model Lake : 7.839E+007 hours (3.266E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00158 86.1 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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