Try beta.chemspider
3-[(4-Chlorophenyl)sulfanyl]-N-(2-ethylhexyl)propanamide
CCCCC(CC)CNC(=O)CCSc1ccc(cc1)Cl
InChI=1S/C17H26ClNOS/c1-3-5-6-14(4-2)13-19-17(20)11-12-21-16-9-7-15(18)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,20)
DWSWPCYBNFTLSE-UHFFFAOYSA-N
CSID:2774717, http://www.chemspider.com/Chemical-Structure.2774717.html (accessed 11:54, Apr 24, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.33 (Adapted Stein & Brown method) Melting Pt (deg C): 183.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-009 (Modified Grain method) Subcooled liquid VP: 3.62E-007 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): 0.1486 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -7.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7276 Biowin2 (Non-Linear Model) : 0.7051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5120 (weeks-months) Biowin4 (Primary Survey Model) : 3.6838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1983 Biowin6 (MITI Non-Linear Model): 0.0548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9766 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): 4.83E-005 Pa (3.62E-007 mm Hg) Log Koa (Koawin est ): 13.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0622 Octanol/air (Koa) model: 5.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.692 Mackay model : 0.833 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2227 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+005 Log Koc: 5.086 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 = 3.585 (BCF = 3846) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 3.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.835E+006 hours (1.181E+005 days) Half-Life from Model Lake : 3.093E+007 hours (1.289E+006 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00674 4.92 1000 Water 5.23 900 1000 Soil 57.3 1.8e+003 1000 Sediment 37.5 8.1e+003 0 Persistence Time: 2.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight