2-[(4-Chlorophenyl)sulfanyl]-N,N-diethylethanamine
CCN(CC)CCSc1ccc(cc1)Cl
InChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
XGTCHKSZCHPKBU-UHFFFAOYSA-N
CSID:24382, http://www.chemspider.com/Chemical-Structure.24382.html (accessed 02:05, Mar 29, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.10 (Adapted Stein & Brown method) Melting Pt (deg C): 79.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000237 (Modified Grain method) Subcooled liquid VP: 0.000784 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): 117.6 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-007 atm-m3/mole Group Method: 1.20E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.465E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -5.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2438 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1990 (months ) Biowin4 (Primary Survey Model) : 3.0427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1395 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0779 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): 0.105 Pa (0.000784 mm Hg) Log Koa (Koawin est ): 9.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E-005 Octanol/air (Koa) model: 0.00037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.00229 Octanol/air (Koa) model: 0.0287 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.0221 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.288E+004 Log Koc: 4.110 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 = 2.317 (BCF = 207.3) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.2E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7620 hours (317.5 days) Half-Life from Model Lake : 8.326E+004 hours (3469 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0601 2.4 1000 Water 13.1 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 3.23 1.3e+004 0 Persistence Time: 1.73e+003 hr
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