Try beta.chemspider
- 4 of 4 defined stereocentres
(1R)-1,5-Anhydro-1-[5,8-bis(benzyloxy)-1-hydroxy-2-naphthyl]-2,6-dideoxy-D-arabino-hexitol
O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c5ccc4c(OCc2ccccc2)ccc(OCc3ccccc3)c4c5O
InChI=1S/C30H30O6/c1-19-29(32)24(31)16-27(36-19)23-13-12-22-25(34-17-20-8-4-2-5-9-20)14-15-26(28(22)30(23)33)35-18-21-10-6-3-7-11-21/h2-15,19,24,27,29,31-33H,16-18H2,1H3/t19-,24-,27-,29-/m1/s1
YJGJOXFPMAKDDC-LZXUZAFGSA-N
CSID:9049855, http://www.chemspider.com/Chemical-Structure.9049855.html (accessed 08:28, May 29, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.68 (Adapted Stein & Brown method) Melting Pt (deg C): 290.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-019 (Modified Grain method) Subcooled liquid VP: 2.24E-016 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): 0.1514 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -18.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1218 Biowin2 (Non-Linear Model) : 0.9803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4193 (weeks-months) Biowin4 (Primary Survey Model) : 3.5986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0944 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3186 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): 2.99E-014 Pa (2.24E-016 mm Hg) Log Koa (Koawin est ): 23.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+008 Octanol/air (Koa) model: 1.94E+011 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 = 272.7421 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.236 Min 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 : 2.206E+004 Log Koc: 4.344 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 = 3.214 (BCF = 1636) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 3.72E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.472E+017 hours (1.447E+016 days) Half-Life from Model Lake : 3.787E+018 hours (1.578E+017 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.000186 0.941 1000 Water 7.76 900 1000 Soil 71.2 1.8e+003 1000 Sediment 21.1 8.1e+003 0 Persistence Time: 2.3e+003 hr
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