Try beta.chemspider
1-(Allylsulfanyl)naphthalene
C=CCSc1cccc2c1cccc2
InChI=1S/C13H12S/c1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13/h2-9H,1,10H2
URHPUOKZCKXKAC-UHFFFAOYSA-N
CSID:254010, http://www.chemspider.com/Chemical-Structure.254010.html (accessed 14:18, Jun 16, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.15 (Adapted Stein & Brown method) Melting Pt (deg C): 71.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000207 (Modified Grain method) Subcooled liquid VP: 0.000566 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): 4.986 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -3.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.5410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7565 (weeks ) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2418 Biowin6 (MITI Non-Linear Model): 0.1300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0265 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8160 BioHC Half-Life (days) : 6.5465 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0755 Pa (0.000566 mm Hg) Log Koa (Koawin est ): 7.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E-005 Octanol/air (Koa) model: 1.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00143 Mackay model : 0.00317 Octanol/air (Koa) model: 0.000995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.8412 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.997E+004 Log Koc: 4.300 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 = 2.854 (BCF = 714.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 42.67 hours (1.778 days) Half-Life from Model Lake : 584.2 hours (24.34 days) Removal In Wastewater Treatment: Total removal: 62.39 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.44 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 1.39 1000 Water 20.6 360 1000 Soil 69 720 1000 Sediment 10.3 3.24e+003 0 Persistence Time: 502 hr
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