Try beta.chemspider
- 1 of 1 defined stereocentres
S-Ethyl-L-homocysteine
CCSCC[C@@H](C(=O)O)N
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
GGLZPLKKBSSKCX-YFKPBYRVSA-N
CSID:23916, http://www.chemspider.com/Chemical-Structure.23916.html (accessed 11:31, May 13, 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) = -1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.49 (Adapted Stein & Brown method) Melting Pt (deg C): 227.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-007 (Modified Grain method) MP (exp database): 195 deg C Subcooled liquid VP: 3.08E-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): 2.463e+004 log Kow used: -1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.378E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.92 (KowWin est) Log Kaw used: -8.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8964 Biowin2 (Non-Linear Model) : 0.9201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2275 (weeks ) Biowin4 (Primary Survey Model) : 4.0411 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5389 Biowin6 (MITI Non-Linear Model): 0.4679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0327 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 7.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 2.57E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.000206 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.6901 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.225 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.26 Log Koc: 1.237 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: -1.92 (estimated) Volatilization from Water: Henry LC: 2.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.662E+007 hours (1.109E+006 days) Half-Life from Model Lake : 2.904E+008 hours (1.21E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000673 4.45 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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