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- Charge
- 2 of 2 defined stereocentres
(2S)-2-({[(2S)-2-Methyl-1-piperidinyl]carbonyl}amino)-4-(methylsulfanyl)butanoate
C[C@H]1CCCCN1C(=O)N[C@@H](CCSC)C(=O)[O-]
InChI=1S/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/p-1/t9-,10-/m0/s1
RBMTUYPUDYBPON-UWVGGRQHSA-M
CSID:1521171, http://www.chemspider.com/Chemical-Structure.1521171.html (accessed 23:06, Jun 15, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.95 (Adapted Stein & Brown method) Melting Pt (deg C): 181.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-008 (Modified Grain method) Subcooled liquid VP: 9.77E-007 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): 315.4 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.610E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -12.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6896 Biowin2 (Non-Linear Model) : 0.4392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9574 (weeks ) Biowin4 (Primary Survey Model) : 3.8374 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2174 Biowin6 (MITI Non-Linear Model): 0.0662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3092 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): 0.00013 Pa (9.77E-007 mm Hg) Log Koa (Koawin est ): 14.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.023 Octanol/air (Koa) model: 44.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.454 Mackay model : 0.648 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8922 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134.2 Log Koc: 2.128 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: 2.04 (estimated) Volatilization from Water: Henry LC: 1.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.553E+010 hours (2.73E+009 days) Half-Life from Model Lake : 7.149E+011 hours (2.979E+010 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 5.98e-007 6.13 1000 Water 22.4 360 1000 Soil 77.6 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 714 hr
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