Try beta.chemspider
1-[4-(Methylsulfinyl)phenyl]-2-propanamine
CC(Cc1ccc(cc1)S(=O)C)N
InChI=1S/C10H15NOS/c1-8(11)7-9-3-5-10(6-4-9)13(2)12/h3-6,8H,7,11H2,1-2H3
KXCLDJBSXOWQPR-UHFFFAOYSA-N
CSID:9271657, http://www.chemspider.com/Chemical-Structure.9271657.html (accessed 23:57, May 9, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.96 (Adapted Stein & Brown method) Melting Pt (deg C): 98.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-005 (Modified Grain method) Subcooled liquid VP: 0.000392 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): 3.151e+005 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2518e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.286E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -10.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8621 Biowin2 (Non-Linear Model) : 0.8692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7128 (weeks-months) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0858 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1849 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): 0.0523 Pa (0.000392 mm Hg) Log Koa (Koawin est ): 10.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E-005 Octanol/air (Koa) model: 0.0047 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00207 Mackay model : 0.00457 Octanol/air (Koa) model: 0.273 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6044 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 689.7 Log Koc: 2.839 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 = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.153E+008 hours (1.731E+007 days) Half-Life from Model Lake : 4.531E+009 hours (1.888E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.74e-005 2.41 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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