Try beta.chemspider
- 1 of 3 defined stereocentres
Ethyl (2S)-2-amino-4-(S-sec-butylsulfonimidoyl)butanoate
CCC(C)S(=N)(=O)CC[C@@H](C(=O)OCC)N
InChI=1S/C10H22N2O3S/c1-4-8(3)16(12,14)7-6-9(11)10(13)15-5-2/h8-9,12H,4-7,11H2,1-3H3/t8?,9-,16?/m0/s1
LTSXFJISUHNKQB-OYNLBEDRSA-N
CSID:116114, http://www.chemspider.com/Chemical-Structure.116114.html (accessed 03:12, Apr 25, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.52 (Adapted Stein & Brown method) Melting Pt (deg C): 125.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-006 (Modified Grain method) Subcooled liquid VP: 4.28E-005 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): 7944 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.767E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8106 (weeks ) Biowin4 (Primary Survey Model) : 3.7588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4419 Biowin6 (MITI Non-Linear Model): 0.2762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7188 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): 0.00571 Pa (4.28E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000526 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0186 Mackay model : 0.0404 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0107 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 157.3 Log Koc: 2.197 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.634 (BCF = 4.309) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.77E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.244E+006 hours (2.185E+005 days) Half-Life from Model Lake : 5.721E+007 hours (2.384E+006 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.0036 4.28 1000 Water 26.2 360 1000 Soil 73.8 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 675 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight