Try beta.chemspider
3-Hexen-1-yl salicylate
CCC=CCCOC(=O)c1ccccc1O
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3
IEPWIPZLLIOZLU-UHFFFAOYSA-N
CSID:93345, http://www.chemspider.com/Chemical-Structure.93345.html (accessed 03:37, May 8, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.71 (Adapted Stein & Brown method) Melting Pt (deg C): 99.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-005 (Modified Grain method) BP (exp database): 125 @ 1.1 mm Hg deg C Subcooled liquid VP: 0.000104 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): 9.518 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-005 atm-m3/mole Group Method: 3.15E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.938E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -3.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0411 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2073 (weeks ) Biowin4 (Primary Survey Model) : 4.0677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6587 Biowin6 (MITI Non-Linear Model): 0.7205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2406 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 8.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 2.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.00201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.4018 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.0018 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.625 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): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2736 Log Koc: 3.437 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 = 3.030 (BCF = 1071) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.65E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 54.18 hours (2.257 days) Half-Life from Model Lake : 715.5 hours (29.81 days) Removal In Wastewater Treatment: Total removal: 72.10 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.25 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.123 1.33 1000 Water 19.2 360 1000 Soil 65.1 720 1000 Sediment 15.5 3.24e+003 0 Persistence Time: 532 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight