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2-(Butylsulfanyl)-1,4-dimethoxy-3-methyl-6-phenylnaphthalene
O(c2c1cc(ccc1c(OC)c(SCCCC)c2C)c3ccccc3)C
InChI=1S/C23H26O2S/c1-5-6-14-26-23-16(2)21(24-3)20-15-18(17-10-8-7-9-11-17)12-13-19(20)22(23)25-4/h7-13,15H,5-6,14H2,1-4H3
TZUWUPHWMAOBCS-UHFFFAOYSA-N
CSID:8126688, http://www.chemspider.com/Chemical-Structure.8126688.html (accessed 01:30, Apr 30, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.21 (Adapted Stein & Brown method) Melting Pt (deg C): 200.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-010 (Modified Grain method) Subcooled liquid VP: 3.85E-008 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): 0.001265 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6322e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: 2.08E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.062E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1281 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5185 (weeks-months) Biowin4 (Primary Survey Model) : 3.6786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2689 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2034 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): 5.13E-006 Pa (3.85E-008 mm Hg) Log Koa (Koawin est ): 14.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.584 Octanol/air (Koa) model: 29.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.8725 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.24E+006 Log Koc: 6.093 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 = 3.829 (BCF = 6742) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 540.8 hours (22.54 days) Half-Life from Model Lake : 6061 hours (252.5 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0171 1.18 1000 Water 1.93 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69.2 8.1e+003 0 Persistence Time: 3.12e+003 hr
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