Try beta.chemspider
- 1 of 1 defined stereocentres
N-{5-[(2S)-2-Pentanyl]-1,3,4-thiadiazol-2-yl}-2-(phenylsulfonyl)acetamide
O=C(Nc1nnc(s1)[C@@H](C)CCC)CS(=O)(=O)c2ccccc2
InChI=1S/C15H19N3O3S2/c1-3-7-11(2)14-17-18-15(22-14)16-13(19)10-23(20,21)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,16,18,19)/t11-/m0/s1
CAIDCDCQDVQVGS-NSHDSACASA-N
CSID:5568701, http://www.chemspider.com/Chemical-Structure.5568701.html (accessed 05:05, Jun 1, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.26 (Adapted Stein & Brown method) Melting Pt (deg C): 243.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-012 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 182.5 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 907.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.065E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9722 Biowin2 (Non-Linear Model) : 0.9551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3110 (weeks-months) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0324 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1533 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): 7.4E-008 Pa (5.55E-010 mm Hg) Log Koa (Koawin est ): 16.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.5 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8634 E-12 cm3/molecule-sec Half-Life = 0.902 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.819 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 : 762.1 Log Koc: 2.882 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 = 0.661 (BCF = 4.585) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+013 hours (4.41E+011 days) Half-Life from Model Lake : 1.155E+014 hours (4.811E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.83e-006 21.6 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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