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2-{[4-(Methylsulfanyl)benzyl]amino}-1-butanol
CCC(CO)NCc1ccc(cc1)SC
InChI=1S/C12H19NOS/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3
XUGNKMKHMDSCKB-UHFFFAOYSA-N
CSID:2251991, http://www.chemspider.com/Chemical-Structure.2251991.html (accessed 00:06, Apr 26, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.53 (Adapted Stein & Brown method) Melting Pt (deg C): 106.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.78E-007 (Modified Grain method) Subcooled liquid VP: 6.14E-006 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): 5593 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12330 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.185E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -9.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9528 Biowin2 (Non-Linear Model) : 0.8846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8856 (weeks ) Biowin4 (Primary Survey Model) : 3.6953 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2623 Biowin6 (MITI Non-Linear Model): 0.1085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4841 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): 0.000819 Pa (6.14E-006 mm Hg) Log Koa (Koawin est ): 11.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00366 Octanol/air (Koa) model: 0.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8348 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 543.2 Log Koc: 2.735 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 = 0.245 (BCF = 1.757) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 3.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.624E+008 hours (1.093E+007 days) Half-Life from Model Lake : 2.862E+009 hours (1.193E+008 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 7.29e-005 2.12 1000 Water 22.1 360 1000 Soil 77.9 720 1000 Sediment 0.0842 3.24e+003 0 Persistence Time: 717 hr
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