Try beta.chemspider
- 10 of 10 defined stereocentres
Methyl 6-deoxy-4-O-[1-C-(2-furyl)-beta-D-mannopyranosyl]-2,3-O-isopropylidene-alpha-L-mannopyranoside
O4[C@H]([C@H](O[C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2occc2)[C@H]3OC(O[C@H]3[C@@H]4OC)(C)C)C
InChI=1S/C20H30O11/c1-9-14(15-16(18(25-4)27-9)30-19(2,3)29-15)31-20(11-6-5-7-26-11)17(24)13(23)12(22)10(8-21)28-20/h5-7,9-10,12-18,21-24H,8H2,1-4H3/t9-,10+,12+,13-,14-,15+,16+,17-,18+,20-/m0/s1
WZDUJUJXTJXGMX-ZDTASGAZSA-N
CSID:8964835, http://www.chemspider.com/Chemical-Structure.8964835.html (accessed 06:19, May 10, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.78 (Adapted Stein & Brown method) Melting Pt (deg C): 245.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-016 (Modified Grain method) Subcooled liquid VP: 8.48E-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): 6207 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.246E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -21.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2821 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3762 (weeks-months) Biowin4 (Primary Survey Model) : 3.3561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3603 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0684 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): 1.13E-011 Pa (8.48E-014 mm Hg) Log Koa (Koawin est ): 20.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E+005 Octanol/air (Koa) model: 6.34E+007 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 = 227.5460 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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: -0.70 (estimated) Volatilization from Water: Henry LC: 1.89E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.546E+019 hours (2.727E+018 days) Half-Life from Model Lake : 7.141E+020 hours (2.975E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.56e-009 1.13 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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