Try beta.chemspider
S-Propyl benzenecarbothioate
CCCSC(=O)c1ccccc1
InChI=1S/C10H12OS/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
YPACPXJQEYROHD-UHFFFAOYSA-N
CSID:206392, http://www.chemspider.com/Chemical-Structure.206392.html (accessed 17:48, Jun 1, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.23 (Adapted Stein & Brown method) Melting Pt (deg C): 44.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00409 (Modified Grain method) Subcooled liquid VP: 0.00615 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): 107.2 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.050E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -3.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7898 Biowin2 (Non-Linear Model) : 0.9045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8228 (weeks ) Biowin4 (Primary Survey Model) : 3.5925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3162 Biowin6 (MITI Non-Linear Model): 0.2316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5495 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): 0.82 Pa (0.00615 mm Hg) Log Koa (Koawin est ): 6.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E-006 Octanol/air (Koa) model: 4.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000132 Mackay model : 0.000293 Octanol/air (Koa) model: 3.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8037 E-12 cm3/molecule-sec Half-Life = 1.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 338.9 Log Koc: 2.530 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 = 1.743 (BCF = 55.31) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 37.43 hours (1.56 days) Half-Life from Model Lake : 520.9 hours (21.7 days) Removal In Wastewater Treatment: Total removal: 8.50 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.24 percent Total to Air: 1.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.26 29.2 1000 Water 23.8 360 1000 Soil 73.4 720 1000 Sediment 0.549 3.24e+003 0 Persistence Time: 461 hr
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