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- Double-bond stereo
4-[(E)-{[4-(Nonyloxy)phenyl]imino}methyl]benzonitrile
CCCCCCCCCOc1ccc(cc1)/N=C/c2ccc(cc2)C#N
InChI=1S/C23H28N2O/c1-2-3-4-5-6-7-8-17-26-23-15-13-22(14-16-23)25-19-21-11-9-20(18-24)10-12-21/h9-16,19H,2-8,17H2,1H3/b25-19+
JWMSIRWJOWLGNS-NCELDCMTSA-N
CSID:127242, http://www.chemspider.com/Chemical-Structure.127242.html (accessed 08:02, Apr 24, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.32 (Adapted Stein & Brown method) Melting Pt (deg C): 176.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.005818 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00088335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.076E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -4.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1290 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5869 (weeks-months) Biowin4 (Primary Survey Model) : 3.6259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.2143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 11.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 0.0637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 0.836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7564 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.178E+006 Log Koc: 6.071 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 = 3.004 (BCF = 1009) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 5.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2015 hours (83.95 days) Half-Life from Model Lake : 2.214E+004 hours (922.3 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0676 5.61 1000 Water 2.25 900 1000 Soil 31.9 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 3.1e+003 hr
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