Try beta.chemspider
- 4 of 5 defined stereocentres
Dimethyl 4-(2,3-dibromopropyl)-2,3-O-isopropylidene-beta-D-ribofuranosiduronate
BrC(CBr)C[C@@]1(O[C@@H](OC)[C@@H]2OC(O[C@H]12)(C)C)C(=O)OC
InChI=1S/C13H20Br2O6/c1-12(2)19-8-9(20-12)13(11(16)18-4,5-7(15)6-14)21-10(8)17-3/h7-10H,5-6H2,1-4H3/t7?,8-,9+,10-,13+/m1/s1
WUXHQOCTROOBLR-KQEVWFTPSA-N
CSID:9308916, http://www.chemspider.com/Chemical-Structure.9308916.html (accessed 18:59, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.61 (Adapted Stein & Brown method) Melting Pt (deg C): 145.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-006 (Modified Grain method) Subcooled liquid VP: 1.66E-005 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): 12.25 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 672.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.641E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1336 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9835 (months ) Biowin4 (Primary Survey Model) : 3.1782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1921 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2852 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): 0.00221 Pa (1.66E-005 mm Hg) Log Koa (Koawin est ): 13.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 10.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0467 Mackay model : 0.0978 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.7206 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.403 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0722 (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]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.282 (BCF = 19.12) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.851E+009 hours (2.438E+008 days) Half-Life from Model Lake : 6.383E+010 hours (2.66E+009 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 1.24e-006 6.81 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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