Try beta.chemspider
- 6 of 6 defined stereocentres
N-Acetyl-S-({(2R,3S,4R)-2-[(S)-(1S)-2-cyclohexen-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxo-2-pyrrolidinyl}carbonyl)-L-cysteine
CCCCCC[C@H]1C(=O)N[C@@]([C@@]1(C)O)([C@H]([C@H]2CCCC=C2)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI=1S/C24H38N2O7S/c1-4-5-6-10-13-17-20(29)26-24(23(17,3)33,19(28)16-11-8-7-9-12-16)22(32)34-14-18(21(30)31)25-15(2)27/h8,11,16-19,28,33H,4-7,9-10,12-14H2,1-3H3,(H,25,27)(H,26,29)(H,30,31)/t16-,17+,18+,19+,23+,24+/m1/s1
LNANRAACAKDGBI-HIOGCZMJSA-N
CSID:17267199, http://www.chemspider.com/Chemical-Structure.17267199.html (accessed 02:58, Jul 5, 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): 759.83 (Adapted Stein & Brown method) Melting Pt (deg C): 333.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-023 (Modified Grain method) Subcooled liquid VP: 1.62E-019 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): 16.69 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3807e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.997E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -19.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9024 Biowin2 (Non-Linear Model) : 0.8129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3875 (weeks-months) Biowin4 (Primary Survey Model) : 4.0164 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2523 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8090 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): 2.16E-017 Pa (1.62E-019 mm Hg) Log Koa (Koawin est ): 21.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+011 Octanol/air (Koa) model: 7.21E+008 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 = 135.7362 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.946 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 18.27 Log Koc: 1.262 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: 6.93E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+018 hours (7.861E+016 days) Half-Life from Model Lake : 2.058E+019 hours (8.575E+017 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0313 0.796 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 936 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight