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4-[Bis(3-methyl-2-buten-1-yl)amino]-2-methyl-2-(1-naphthyl)butanenitrile
CC(=CCN(CCC(C)(C#N)c1cccc2c1cccc2)CC=C(C)C)C
InChI=1S/C25H32N2/c1-20(2)13-16-27(17-14-21(3)4)18-15-25(5,19-26)24-12-8-10-22-9-6-7-11-23(22)24/h6-14H,15-18H2,1-5H3
KFXBWTBBDCZYQZ-UHFFFAOYSA-N
CSID:36374, http://www.chemspider.com/Chemical-Structure.36374.html (accessed 04:42, Jun 1, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.51 (Adapted Stein & Brown method) Melting Pt (deg C): 187.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-009 (Modified Grain method) Subcooled liquid VP: 9.55E-008 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): 0.03659 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.450E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -6.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4937 Biowin2 (Non-Linear Model) : 0.1957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8531 (months ) Biowin4 (Primary Survey Model) : 2.8209 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0364 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6820 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): 1.27E-005 Pa (9.55E-008 mm Hg) Log Koa (Koawin est ): 13.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.236 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.895 Mackay model : 0.95 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.5684 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.250 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.305E+006 Log Koc: 6.363 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 = 4.627 (BCF = 4.234e+004) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 2.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.82E+005 hours (1.592E+004 days) Half-Life from Model Lake : 4.168E+006 hours (1.737E+005 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00233 0.229 1000 Water 1.61 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.57e+003 hr
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