Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl-L-cysteine
CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
QSYCTARXWYLMOF-CBAPKCEASA-N
CSID:389202, http://www.chemspider.com/Chemical-Structure.389202.html (accessed 05:31, Apr 24, 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) = -2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.69 (Adapted Stein & Brown method) Melting Pt (deg C): 260.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-017 (Modified Grain method) Subcooled liquid VP: 2.92E-014 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): 5.41e+004 log Kow used: -2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.069E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.44 (KowWin est) Log Kaw used: -16.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2206 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8508 (weeks ) Biowin4 (Primary Survey Model) : 4.2845 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6745 Biowin6 (MITI Non-Linear Model): 0.5225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5685 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): 3.89E-012 Pa (2.92E-014 mm Hg) Log Koa (Koawin est ): 13.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+005 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0138 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.475 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 : 10 Log Koc: 1.000 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: -2.44 (estimated) Volatilization from Water: Henry LC: 2.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.935E+014 hours (2.056E+013 days) Half-Life from Model Lake : 5.384E+015 hours (2.243E+014 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 0.00271 2.95 1000 Water 39.1 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight