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- Double-bond stereo
Methyl 2-[(E)-(3,7-dimethyl-6-octen-1-ylidene)amino]benzoate
CC(CCC=C(C)C)C/C=N/c1ccccc1C(=O)OC
InChI=1S/C18H25NO2/c1-14(2)8-7-9-15(3)12-13-19-17-11-6-5-10-16(17)18(20)21-4/h5-6,8,10-11,13,15H,7,9,12H2,1-4H3/b19-13+
FOIQCUQRLOGHEZ-CPNJWEJPSA-N
CSID:96168, http://www.chemspider.com/Chemical-Structure.96168.html (accessed 08:04, Apr 27, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.11 (Adapted Stein & Brown method) Melting Pt (deg C): 72.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-005 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 0.2826 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.238E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -2.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7849 Biowin2 (Non-Linear Model) : 0.9529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7043 (weeks-months) Biowin4 (Primary Survey Model) : 3.6620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2885 Biowin6 (MITI Non-Linear Model): 0.1612 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0193 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): 0.00907 Pa (6.8E-005 mm Hg) Log Koa (Koawin est ): 7.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000331 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0118 Mackay model : 0.0258 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3261 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.502E+004 Log Koc: 4.653 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.548 (BCF = 3529) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.27 hours Half-Life from Model Lake : 265.1 hours (11.05 days) Removal In Wastewater Treatment: Total removal: 88.60 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.55 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0174 0.515 1000 Water 6.39 900 1000 Soil 51.1 1.8e+003 1000 Sediment 42.5 8.1e+003 0 Persistence Time: 1.69e+003 hr
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