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{[2,5-Dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}malononitrile
Cc1cccc(c1)n2c(cc(c2C)C=C(C#N)C#N)C
InChI=1S/C17H15N3/c1-12-5-4-6-17(7-12)20-13(2)8-16(14(20)3)9-15(10-18)11-19/h4-9H,1-3H3
PCAFKTMETIOXKS-UHFFFAOYSA-N
CSID:724371, http://www.chemspider.com/Chemical-Structure.724371.html (accessed 06:27, Jun 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.13 (Adapted Stein & Brown method) Melting Pt (deg C): 169.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method) Subcooled liquid VP: 7.28E-007 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): 1.91 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.138 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 : 1.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.195E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -11.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4011 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2324 (months ) Biowin4 (Primary Survey Model) : 3.1347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2497 Biowin6 (MITI Non-Linear Model): 0.0474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8299 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): 9.71E-005 Pa (7.28E-007 mm Hg) Log Koa (Koawin est ): 15.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0309 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.527 Mackay model : 0.712 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.6326 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005250 E-17 cm3/molecule-sec Half-Life = 218.285 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.671E+004 Log Koc: 4.985 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 = 2.694 (BCF = 494.8) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.376E+009 hours (3.49E+008 days) Half-Life from Model Lake : 9.137E+010 hours (3.807E+009 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 1.23e-006 1.27 1000 Water 7.86 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 3.05e+003 hr
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