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[4-(3-Chlorophenyl)-1-piperazinyl]acetonitrile
c1cc(cc(c1)Cl)N2CCN(CC2)CC#N
InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2
BIGOTGAMVFQWPQ-UHFFFAOYSA-N
CSID:2023588, http://www.chemspider.com/Chemical-Structure.2023588.html (accessed 01:43, Jul 4, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.03 (Adapted Stein & Brown method) Melting Pt (deg C): 131.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-006 (Modified Grain method) Subcooled liquid VP: 8.99E-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): 3570 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78640 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.690E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -9.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3494 Biowin2 (Non-Linear Model) : 0.1038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8797 (months ) Biowin4 (Primary Survey Model) : 2.7011 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5517 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): 0.012 Pa (8.99E-005 mm Hg) Log Koa (Koawin est ): 11.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00025 Octanol/air (Koa) model: 0.0653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00896 Mackay model : 0.0196 Octanol/air (Koa) model: 0.839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.4821 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.870 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 442.9 Log Koc: 2.646 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 = 0.781 (BCF = 6.042) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 7.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.177E+008 hours (4.902E+006 days) Half-Life from Model Lake : 1.284E+009 hours (5.348E+007 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 5.78e-005 1.74 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
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