1-Ethynyl-4-(phenylsulfanyl)benzene
C#Cc1ccc(cc1)Sc2ccccc2
InChI=1S/C14H10S/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-11H
RWAKUVUXZZVWFZ-UHFFFAOYSA-N
CSID:15310036, http://www.chemspider.com/Chemical-Structure.15310036.html (accessed 10:04, Mar 28, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.49 (Adapted Stein & Brown method) Melting Pt (deg C): 93.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-005 (Modified Grain method) Subcooled liquid VP: 0.000381 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): 4.965 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.648E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -3.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7755 Biowin2 (Non-Linear Model) : 0.8608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7565 (weeks ) Biowin4 (Primary Survey Model) : 3.5492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1954 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7661 BioHC Half-Life (days) : 5.8364 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0508 Pa (0.000381 mm Hg) Log Koa (Koawin est ): 8.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E-005 Octanol/air (Koa) model: 3.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00213 Mackay model : 0.0047 Octanol/air (Koa) model: 0.00252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1467 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.909 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.534E+004 Log Koc: 4.548 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 = 2.809 (BCF = 644.3) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 124.7 hours (5.196 days) Half-Life from Model Lake : 1482 hours (61.75 days) Removal In Wastewater Treatment: Total removal: 59.24 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.55 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.814 9.69 1000 Water 21.4 360 1000 Soil 68.5 720 1000 Sediment 9.33 3.24e+003 0 Persistence Time: 508 hr
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