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6-Bromo-3-pentyl-2-naphthol
Brc2ccc1c(cc(c(O)c1)CCCCC)c2
InChI=1S/C15H17BrO/c1-2-3-4-5-12-8-13-9-14(16)7-6-11(13)10-15(12)17/h6-10,17H,2-5H2,1H3
QXOSAXBCEXHONB-UHFFFAOYSA-N
CSID:9635418, http://www.chemspider.com/Chemical-Structure.9635418.html (accessed 03:44, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.95 (Adapted Stein & Brown method) Melting Pt (deg C): 141.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-007 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 0.3216 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-008 atm-m3/mole Group Method: 8.88E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.379E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -5.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7765 Biowin2 (Non-Linear Model) : 0.6217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6951 (weeks-months) Biowin4 (Primary Survey Model) : 3.5114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2049 Biowin6 (MITI Non-Linear Model): 0.1030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0015 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): 0.00074 Pa (5.55E-006 mm Hg) Log Koa (Koawin est ): 11.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00405 Octanol/air (Koa) model: 0.0989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.245 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1911 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.132 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.66E+004 Log Koc: 4.985 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 = 3.990 (BCF = 9765) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 8.88E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.129E+004 hours (470.5 days) Half-Life from Model Lake : 1.233E+005 hours (5139 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0617 4.26 1000 Water 3.6 900 1000 Soil 36.6 1.8e+003 1000 Sediment 59.7 8.1e+003 0 Persistence Time: 2.67e+003 hr
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