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4-Methoxy-2-(4-phenyl-1-piperazinyl)nicotinonitrile
COc1ccnc(c1C#N)N2CCN(CC2)c3ccccc3
InChI=1S/C17H18N4O/c1-22-16-7-8-19-17(15(16)13-18)21-11-9-20(10-12-21)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3
CVDPZJYJZIAFSJ-UHFFFAOYSA-N
CSID:1213326, http://www.chemspider.com/Chemical-Structure.1213326.html (accessed 01:00, Jun 3, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.60 (Adapted Stein & Brown method) Melting Pt (deg C): 179.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-008 (Modified Grain method) Subcooled liquid VP: 1.66E-006 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): 20.97 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1301.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.628E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -11.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.8079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7064 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0370 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5040 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 14.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.5657 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5530 Log Koc: 3.743 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 = 1.586 (BCF = 38.55) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 4.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.304E+010 hours (9.6E+008 days) Half-Life from Model Lake : 2.513E+011 hours (1.047E+010 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 1.53e-007 1.05 1000 Water 7.05 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.184 3.89e+004 0 Persistence Time: 6.4e+003 hr
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