Try beta.chemspider
- 5 of 5 defined stereocentres
(R)-{(4R,5R)-5-[(1S)-1-Azidoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl}[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
O=S(=O)(O[C@@H]([C@@H]1OC(O[C@@H]1[C@@H](/N=[N+]=[N-])C)(C)C)[C@@H]2OC(OC2)(C)C)C
InChI=1S/C14H25N3O7S/c1-8(16-17-15)10-12(23-14(4,5)22-10)11(24-25(6,18)19)9-7-20-13(2,3)21-9/h8-12H,7H2,1-6H3/t8-,9+,10+,11+,12+/m0/s1
SAGZANQAEBFFHZ-VSSNEEPJSA-N
CSID:9741831, http://www.chemspider.com/Chemical-Structure.9741831.html (accessed 06:05, Apr 25, 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) = -4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.02 (Adapted Stein & Brown method) Melting Pt (deg C): 261.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.79E-011 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): 1e+006 log Kow used: -4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2766.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.559E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.59 (KowWin est) Log Kaw used: -19.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1909 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8995 (months ) Biowin4 (Primary Survey Model) : 2.9530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3296 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1099 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): 7.72E-009 Pa (5.79E-011 mm Hg) Log Koa (Koawin est ): 14.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 207 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 = 45.5080 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.820 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 : 10 Log Koc: 1.000 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: -4.59 (estimated) Volatilization from Water: Henry LC: 7.47E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+018 hours (6.37E+016 days) Half-Life from Model Lake : 1.668E+019 hours (6.949E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.4e-010 5.64 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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