Try beta.chemspider
1-[(Methylsulfanyl)methyl]naphthalene
S(C)Cc2cccc1ccccc12
InChI=1S/C12H12S/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
ZADHGEMSHRQLEQ-UHFFFAOYSA-N
CSID:5447506, http://www.chemspider.com/Chemical-Structure.5447506.html (accessed 02:25, Jul 8, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.56 (Adapted Stein & Brown method) Melting Pt (deg C): 62.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000494 (Modified Grain method) Subcooled liquid VP: 0.00111 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): 28.34 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.319E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -3.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6579 Biowin2 (Non-Linear Model) : 0.5830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7831 (weeks ) Biowin4 (Primary Survey Model) : 3.5761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1542 Biowin6 (MITI Non-Linear Model): 0.1021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0812 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8501 BioHC Half-Life (days) : 7.0803 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.148 Pa (0.00111 mm Hg) Log Koa (Koawin est ): 7.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-005 Octanol/air (Koa) model: 6.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000732 Mackay model : 0.00162 Octanol/air (Koa) model: 0.00049 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7187 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.083E+004 Log Koc: 4.034 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 = 2.228 (BCF = 169.1) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 6.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 131.2 hours (5.466 days) Half-Life from Model Lake : 1546 hours (64.43 days) Removal In Wastewater Treatment: Total removal: 22.08 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.55 percent Total to Air: 0.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.398 4.03 1000 Water 23.9 360 1000 Soil 73.8 720 1000 Sediment 1.98 3.24e+003 0 Persistence Time: 468 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight