Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-(4-Methylphenoxy)-N-[4-(1-piperidinylsulfonyl)phenyl]propanamide
Cc1ccc(cc1)O[C@@H](C)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
InChI=1S/C21H26N2O4S/c1-16-6-10-19(11-7-16)27-17(2)21(24)22-18-8-12-20(13-9-18)28(25,26)23-14-4-3-5-15-23/h6-13,17H,3-5,14-15H2,1-2H3,(H,22,24)/t17-/m0/s1
FGTSWLVFAPDTLH-KRWDZBQOSA-N
CSID:1672237, http://www.chemspider.com/Chemical-Structure.1672237.html (accessed 01:22, Jul 7, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.67 (Adapted Stein & Brown method) Melting Pt (deg C): 250.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 0.1899 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.326E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9527 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1225 (months ) Biowin4 (Primary Survey Model) : 3.4810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0079 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5345 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 16.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 4.52E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1646 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.221E+004 Log Koc: 4.346 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 = 3.080 (BCF = 1201) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+010 hours (4.532E+008 days) Half-Life from Model Lake : 1.186E+011 hours (4.944E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00266 4 1000 Water 6.59 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.34e+003 hr
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