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- 3 of 4 defined stereocentres
Methyl (5R)-5-cyclohexyl-2,5-dideoxy-1-C-isopropyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-D-threo-pentofuranoside
O=C(OC(C)(C)C)N[C@@H]([C@H]1OC(OC)(C(C)C)C[C@H]1O)C2CCCCC2
InChI=1S/C20H37NO5/c1-13(2)20(24-6)12-15(22)17(25-20)16(14-10-8-7-9-11-14)21-18(23)26-19(3,4)5/h13-17,22H,7-12H2,1-6H3,(H,21,23)/t15-,16-,17+,20?/m1/s1
DJLMKNPMUWDMRJ-BXVXDWSXSA-N
CSID:9799658, http://www.chemspider.com/Chemical-Structure.9799658.html (accessed 18:46, May 28, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.61 (Adapted Stein & Brown method) Melting Pt (deg C): 155.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-009 (Modified Grain method) Subcooled liquid VP: 4.89E-008 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): 0.4268 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -12.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2536 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0498 (months ) Biowin4 (Primary Survey Model) : 3.3084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0805 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6250 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): 6.52E-006 Pa (4.89E-008 mm Hg) Log Koa (Koawin est ): 17.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.46 Octanol/air (Koa) model: 8.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.5902 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.47 Log Koc: 1.848 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 = 2.935 (BCF = 860.1) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 3.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.017E+011 hours (1.257E+010 days) Half-Life from Model Lake : 3.292E+012 hours (1.372E+011 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 3.37e-007 3.97 1000 Water 7.11 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.6 1.3e+004 0 Persistence Time: 3.23e+003 hr
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