Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,5E)-1,2-Anhydro-5,6-dideoxy-6-[2-(hydroxymethyl)-3-methoxyphenyl]-1-methyl-D-ribo-hex-5-enitol
CC1C(O1)C(C(C=Cc2cccc(c2CO)OC)O)O
InChI=1S/C15H20O5/c1-9-15(20-9)14(18)12(17)7-6-10-4-3-5-13(19-2)11(10)8-16/h3-7,9,12,14-18H,8H2,1-2H3/b7-6+/t9-,12-,14-,15+/m1/s1
QNXZXQFMPYBZPW-QSPXFUDCSA-N
CSID:9099192, http://www.chemspider.com/Chemical-Structure.9099192.html (accessed 18:03, Jun 9, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.77 (Adapted Stein & Brown method) Melting Pt (deg C): 164.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-010 (Modified Grain method) Subcooled liquid VP: 3.99E-009 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): 1838 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1031e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.950E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -11.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8748 Biowin2 (Non-Linear Model) : 0.7686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9928 (weeks ) Biowin4 (Primary Survey Model) : 3.8990 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4640 Biowin6 (MITI Non-Linear Model): 0.1876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3025 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): 5.32E-007 Pa (3.99E-009 mm Hg) Log Koa (Koawin est ): 12.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.9902 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.5902 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.223 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.140 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.996 (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 Ka (acid-catalyzed) at 25 deg C : 5.802E-003 L/mol-sec Ka Half-Life at pH 7: 37.857 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.504 (BCF = 0.3136) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 5.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.857E+010 hours (7.736E+008 days) Half-Life from Model Lake : 2.025E+011 hours (8.439E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000301 1.52 1000 Water 33.7 360 1000 Soil 66.2 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 615 hr
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