Try beta.chemspider
- 3 of 3 defined stereocentres
1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol
O=C(OC(C)(C)C)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc2ncccc2)CCC
InChI=1S/C26H43N3O4S/c1-5-11-20(29-25(32)33-26(2,3)4)24(31)28-21(18-19-12-7-6-8-13-19)22(30)15-17-34-23-14-9-10-16-27-23/h9-10,14,16,19-22,30H,5-8,11-13,15,17-18H2,1-4H3,(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1
UXYZWSXLWZWRQQ-FKBYEOEOSA-N
CSID:8521065, http://www.chemspider.com/Chemical-Structure.8521065.html (accessed 08:05, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.26 (Adapted Stein & Brown method) Melting Pt (deg C): 271.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-017 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.02205 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -14.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6224 Biowin2 (Non-Linear Model) : 0.0728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7409 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2376 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9204 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): 3.11E-012 Pa (2.33E-014 mm Hg) Log Koa (Koawin est ): 19.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+005 Octanol/air (Koa) model: 8.61E+006 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 = 75.2145 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.706 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 : 4.168E+005 Log Koc: 5.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.754 (BCF = 567.7) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.731E+012 hours (3.638E+011 days) Half-Life from Model Lake : 9.525E+013 hours (3.969E+012 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00818 3.41 1000 Water 2.65 4.32e+003 1000 Soil 71.2 8.64e+003 1000 Sediment 26.1 3.89e+004 0 Persistence Time: 8.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight