Try beta.chemspider
- Double-bond stereo
(2E)-3-{3-[(5-Chloro-2-naphthyl)methoxy]phenyl}-2-buten-1-ol
Clc2cccc1cc(ccc12)COc3cc(/C(=C/CO)C)ccc3
InChI=1S/C21H19ClO2/c1-15(10-11-23)17-4-2-6-19(13-17)24-14-16-8-9-20-18(12-16)5-3-7-21(20)22/h2-10,12-13,23H,11,14H2,1H3/b15-10+
QVDLCLQISTWOBO-XNTDXEJSSA-N
CSID:8934811, http://www.chemspider.com/Chemical-Structure.8934811.html (accessed 03:51, Jul 4, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.17 (Adapted Stein & Brown method) Melting Pt (deg C): 184.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-009 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): 0.1762 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.199E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -8.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6945 Biowin2 (Non-Linear Model) : 0.3888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3456 (weeks-months) Biowin4 (Primary Survey Model) : 3.4001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1491 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3442 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 14.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 70 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.3919 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.63E+004 Log Koc: 4.666 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.269 (BCF = 1859) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 8.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+007 hours (5.24E+005 days) Half-Life from Model Lake : 1.372E+008 hours (5.716E+006 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.00508 0.267 1000 Water 4.08 900 1000 Soil 35.8 1.8e+003 1000 Sediment 60.1 8.1e+003 0 Persistence Time: 2.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight