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3-Formyl-8-(hydroxymethyl)-4-(5-hydroxy-3-methyl-3-penten-1-yl)-4a,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl pentopyranoside
CC(=CCO)CCC1=C(CC(C2C1(CCCC2(C)CO)C)OC3C(C(C(CO3)O)O)O)C=O
InChI=1S/C25H40O8/c1-15(7-10-26)5-6-17-16(12-27)11-19(33-23-21(31)20(30)18(29)13-32-23)22-24(2,14-28)8-4-9-25(17,22)3/h7,12,18-23,26,28-31H,4-6,8-11,13-14H2,1-3H3
IQHRODLFQNPIDT-UHFFFAOYSA-N
CSID:433646, http://www.chemspider.com/Chemical-Structure.433646.html (accessed 06:50, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.90 (Adapted Stein & Brown method) Melting Pt (deg C): 277.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-019 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 32.94 log Kow used: 1.80 (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: Aldehydes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.248E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -15.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5402 Biowin2 (Non-Linear Model) : 0.2349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5442 (weeks-months) Biowin4 (Primary Survey Model) : 3.6892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0517 Biowin6 (MITI Non-Linear Model): 0.3909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1321 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): 5.44E-014 Pa (4.08E-016 mm Hg) Log Koa (Koawin est ): 17.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E+007 Octanol/air (Koa) model: 4.43E+004 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 = 225.3969 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.569 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.350 Min 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 : 142.7 Log Koc: 2.154 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 = 0.686 (BCF = 4.858) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 8.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+014 hours (6.169E+012 days) Half-Life from Model Lake : 1.615E+015 hours (6.73E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0227 0.403 1000 Water 33.7 900 1000 Soil 66.2 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 804 hr
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