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- Double-bond stereo
(5E)-5-Dodecen-1-yl 4-amino-3-hydroxybenzoate
O=C(OCCCC/C=C/CCCCCC)c1cc(O)c(N)cc1
InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h7-8,12-13,15,21H,2-6,9-11,14,20H2,1H3/b8-7+
VQINXDJJUFXHFW-BQYQJAHWSA-N
CSID:8080782, http://www.chemspider.com/Chemical-Structure.8080782.html (accessed 21:01, May 29, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.50 (Adapted Stein & Brown method) Melting Pt (deg C): 177.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.01929 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-011 atm-m3/mole Group Method: 1.02E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.581E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -8.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7601 Biowin2 (Non-Linear Model) : 0.9676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8532 (weeks ) Biowin4 (Primary Survey Model) : 3.8162 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4942 Biowin6 (MITI Non-Linear Model): 0.3350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2141 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 15.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 1.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0134 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.6134 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.276 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): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.915E+004 Log Koc: 4.465 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.700E-003 L/mol-sec Kb Half-Life at pH 8: 12.918 years Kb Half-Life at pH 7: 129.179 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.930 (BCF = 850.8) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 1.02E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.026E+008 hours (4.275E+006 days) Half-Life from Model Lake : 1.119E+009 hours (4.663E+007 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.000917 1.2 1000 Water 3.91 360 1000 Soil 42.6 720 1000 Sediment 53.5 3.24e+003 0 Persistence Time: 1.53e+003 hr
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