(4-Chlorophenyl)methanethiol
c1cc(ccc1CS)Cl
InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
GKQXPTHQTXCXEV-UHFFFAOYSA-N
CSID:72625, http://www.chemspider.com/Chemical-Structure.72625.html (accessed 02:15, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 231.03 (Adapted Stein & Brown method) Melting Pt (deg C): 11.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0741 (Mean VP of Antoine & Grain methods) MP (exp database): 19.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 147.8 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -2.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4896 Biowin2 (Non-Linear Model) : 0.2210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6420 (weeks-months) Biowin4 (Primary Survey Model) : 3.4535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2235 Biowin6 (MITI Non-Linear Model): 0.1281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0448 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): 9.33 Pa (0.07 mm Hg) Log Koa (Koawin est ): 5.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-007 Octanol/air (Koa) model: 5.19E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-005 Mackay model : 2.57E-005 Octanol/air (Koa) model: 4.15E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4563 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.87E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 Log Koc: 2.924 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 = 1.709 (BCF = 51.16) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 0.000156 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.013 hours Half-Life from Model Lake : 171.2 hours (7.134 days) Removal In Wastewater Treatment: Total removal: 13.46 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.56 percent Total to Air: 6.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 6.19 1000 Water 14.6 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.445 8.1e+003 0 Persistence Time: 869 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight