- 1 of 1 defined stereocentres
(1S)-1-Phenylethanethiol
S[C@H](c1ccccc1)C
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
QZZBJCFNHPYNKO-ZETCQYMHSA-N
CSID:8488633, http://www.chemspider.com/Chemical-Structure.8488633.html (accessed 09:04, Nov 29, 2023)
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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.97 (Adapted Stein & Brown method) Melting Pt (deg C): -18.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.242 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 283.4 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -1.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8098 Biowin2 (Non-Linear Model) : 0.9451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9157 (weeks ) Biowin4 (Primary Survey Model) : 3.6532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3327 Biowin6 (MITI Non-Linear Model): 0.3584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5306 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): 29.6 Pa (0.222 mm Hg) Log Koa (Koawin est ): 4.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-007 Octanol/air (Koa) model: 1.7E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-006 Mackay model : 8.11E-006 Octanol/air (Koa) model: 1.36E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4252 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.448 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 817.2 Log Koc: 2.912 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 = 1.534 (BCF = 34.22) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.00028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.658 hours Half-Life from Model Lake : 138.5 hours (5.77 days) Removal In Wastewater Treatment: Total removal: 15.78 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 percent Total to Air: 11.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.845 4.9 1000 Water 21.3 360 1000 Soil 77.5 720 1000 Sediment 0.297 3.24e+003 0 Persistence Time: 377 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight