Try beta.chemspider
- 3 of 3 defined stereocentres
N~6~-[(2R)-1-{[(R)-Carboxy(cyclopropyl)methyl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysine
C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
InChI=1S/C14H23N3O6S/c15-8(13(20)21)2-1-3-10(18)16-9(6-24)12(19)17-11(14(22)23)7-4-5-7/h7-9,11,24H,1-6,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
QDTDEZBVMFHOLY-ATZCPNFKSA-N
CSID:17218350, http://www.chemspider.com/Chemical-Structure.17218350.html (accessed 22:20, Apr 26, 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) = -3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.45 (Adapted Stein & Brown method) Melting Pt (deg C): 333.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-016 (Modified Grain method) Subcooled liquid VP: 4.35E-013 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): 3203 log Kow used: -3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7604e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.70 (KowWin est) Log Kaw used: -20.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2950 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0457 (weeks ) Biowin4 (Primary Survey Model) : 4.5516 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3833 Biowin6 (MITI Non-Linear Model): 0.0840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3430 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): 5.8E-011 Pa (4.35E-013 mm Hg) Log Koa (Koawin est ): 16.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+004 Octanol/air (Koa) model: 1.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.1549 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 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 : 728.3 Log Koc: 2.862 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: -3.70 (estimated) Volatilization from Water: Henry LC: 6.67E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.669E+019 hours (6.953E+017 days) Half-Life from Model Lake : 1.82E+020 hours (7.585E+018 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 9.1e-009 1.94 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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