Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-2-propen-1-yl salicylate
c1ccc(cc1)/C=C/COC(=O)c2ccccc2O
InChI=1S/C16H14O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11,17H,12H2/b9-6+
BQLBAKUNQYHLCM-RMKNXTFCSA-N
CSID:4896413, http://www.chemspider.com/Chemical-Structure.4896413.html (accessed 09:28, Apr 25, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.65 (Adapted Stein & Brown method) Melting Pt (deg C): 131.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-007 (Modified Grain method) Subcooled liquid VP: 5.32E-006 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): 3.917 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8672 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 : 2.67E-007 atm-m3/mole Group Method: 5.35E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.887E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -4.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0446 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8558 (weeks ) Biowin4 (Primary Survey Model) : 3.7544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4994 Biowin6 (MITI Non-Linear Model): 0.4224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3269 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): 0.000709 Pa (5.32E-006 mm Hg) Log Koa (Koawin est ): 10.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00423 Octanol/air (Koa) model: 0.0027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.253 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6411 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 78.2411 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.754E+004 Log Koc: 4.244 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.211 (BCF = 1624) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 2.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3498 hours (145.8 days) Half-Life from Model Lake : 3.83E+004 hours (1596 days) Removal In Wastewater Treatment: Total removal: 80.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.144 1.91 1000 Water 17.2 360 1000 Soil 59.4 720 1000 Sediment 23.3 3.24e+003 0 Persistence Time: 601 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight