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{1-[2-({[5-(1-Piperidinylmethyl)-2-furyl]methyl}amino)ethyl]-2-imidazolidinylidene}malononitrile
c1cc(oc1CNCCN2CCNC2=C(C#N)C#N)CN3CCCCC3
InChI=1S/C19H26N6O/c20-12-16(13-21)19-23-7-11-25(19)10-6-22-14-17-4-5-18(26-17)15-24-8-2-1-3-9-24/h4-5,22-23H,1-3,6-11,14-15H2
OKPXRTAMAGECKK-UHFFFAOYSA-N
CSID:116477, http://www.chemspider.com/Chemical-Structure.116477.html (accessed 14:26, Apr 30, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.03 (Adapted Stein & Brown method) Melting Pt (deg C): 225.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-011 (Modified Grain method) Subcooled liquid VP: 5.65E-009 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): 6282 log Kow used: 0.83 (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: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -16.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0899 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7904 (months ) Biowin4 (Primary Survey Model) : 2.7165 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1602 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9527 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): 7.53E-007 Pa (5.65E-009 mm Hg) Log Koa (Koawin est ): 17.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98 Octanol/air (Koa) model: 1.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 459.6439 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.755 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.000438 E-17 cm3/molecule-sec Half-Life = 2619.425 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.905E+005 Log Koc: 5.463 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: 0.83 (estimated) Volatilization from Water: Henry LC: 2.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.868E+015 hours (1.612E+014 days) Half-Life from Model Lake : 4.219E+016 hours (1.758E+015 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 7.3e-010 0.558 1000 Water 45 1.44e+003 1000 Soil 54.9 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.25e+003 hr
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