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- 3 of 4 defined stereocentres
(1xi)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-2,3-O-isopropylidene-D-ribitol
O=C(N)CCC1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C(C)(C)C)(C)C
InChI=1S/C17H33NO5Si/c1-16(2,3)24(6,7)20-10-12-15-14(22-17(4,5)23-15)11(21-12)8-9-13(18)19/h11-12,14-15H,8-10H2,1-7H3,(H2,18,19)/t11?,12-,14+,15-/m1/s1
ZBCBNWGSHZHCRR-CRUAXYHOSA-N
CSID:9385647, http://www.chemspider.com/Chemical-Structure.9385647.html (accessed 15:42, Jul 6, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.72 (Adapted Stein & Brown method) Melting Pt (deg C): 181.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-008 (Modified Grain method) Subcooled liquid VP: 1.24E-006 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): 88.03 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.558E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -12.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6234 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9002 (months ) Biowin4 (Primary Survey Model) : 3.1983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1097 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4932 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): 0.000165 Pa (1.24E-006 mm Hg) Log Koa (Koawin est ): 14.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0181 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.396 Mackay model : 0.592 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6862 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.45 Log Koc: 1.774 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 = 0.914 (BCF = 8.196) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 6.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.793E+011 hours (7.473E+009 days) Half-Life from Model Lake : 1.957E+012 hours (8.152E+010 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 7.95e-008 4.78 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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