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- Double-bond stereo
(3Z)-3-Hexen-1-yl 2-aminobenzoate
CC/C=C\CCOC(=O)c1ccccc1N
InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
VZWCCPAVZNSCEO-ARJAWSKDSA-N
CSID:4522640, http://www.chemspider.com/Chemical-Structure.4522640.html (accessed 22:50, Jun 26, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.90 (Adapted Stein & Brown method) Melting Pt (deg C): 103.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000229 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): 4.933 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-008 atm-m3/mole Group Method: 1.04E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.281E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -5.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6920 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0182 (weeks ) Biowin4 (Primary Survey Model) : 3.9210 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4397 Biowin6 (MITI Non-Linear Model): 0.3231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1180 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): 0.0305 Pa (0.000229 mm Hg) Log Koa (Koawin est ): 10.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E-005 Octanol/air (Koa) model: 0.00437 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00354 Mackay model : 0.0078 Octanol/air (Koa) model: 0.259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.2867 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.8867 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.2 Log Koc: 2.660 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec Kb Half-Life at pH 8: 272.761 days Kb Half-Life at pH 7: 7.468 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.769 (BCF = 587.6) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.337E+004 hours (3474 days) Half-Life from Model Lake : 9.096E+005 hours (3.79E+004 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0674 1.19 1000 Water 19.2 360 1000 Soil 73.3 720 1000 Sediment 7.49 3.24e+003 0 Persistence Time: 594 hr
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