- 7 of 9 defined stereocentres
Methyl (5R)-5-[(1S)-1-{[(4R)-4-butyl-L-prolyl]amino}-2-chloropropyl]-1-thio-beta-L-arabinopyranoside
ClC(C)C(NC(=O)[C@H]1NC[C@H](CCCC)C1)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
InChI=1S/C18H33ClN2O5S/c1-4-5-6-10-7-11(20-8-10)17(25)21-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-3/h9-16,18,20,22-24H,4-8H2,1-3H3,(H,21,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
MWJNAEDORLXIHU-NOWPCOIGSA-N
CSID:8485560, http://www.chemspider.com/Chemical-Structure.8485560.html (accessed 01:34, Apr 20, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.07 (Adapted Stein & Brown method) Melting Pt (deg C): 263.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-017 (Modified Grain method) Subcooled liquid VP: 4.62E-015 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): 23.84 log Kow used: 2.29 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -20.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0351 Biowin2 (Non-Linear Model) : 0.6660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8266 (weeks ) Biowin4 (Primary Survey Model) : 4.0304 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2684 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2022 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): 6.16E-013 Pa (4.62E-015 mm Hg) Log Koa (Koawin est ): 22.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+006 Octanol/air (Koa) model: 6.68E+009 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 = 259.7253 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.651 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 87 Log Koc: 1.940 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 = 1.061 (BCF = 11.51) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.897E+018 hours (2.874E+017 days) Half-Life from Model Lake : 7.524E+019 hours (3.135E+018 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 1.13e-006 0.988 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 738 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight