Try beta.chemspider
- Double-bond stereo
- 6 of 7 defined stereocentres
(5S,6E)-3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatrien-5-yl beta-D-glucopyranoside
O([C@H](\C=C(/C)CC\C=C(/C)C)CC(O)(\C=C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
InChI=1S/C21H36O7/c1-6-21(5,26)11-15(10-14(4)9-7-8-13(2)3)27-20-19(25)18(24)17(23)16(12-22)28-20/h6,8,10,15-20,22-26H,1,7,9,11-12H2,2-5H3/b14-10+/t15-,16-,17-,18+,19-,20-,21?/m1/s1
DBRKOXMXUVNKPH-NQRCZTNOSA-N
CSID:9677018, http://www.chemspider.com/Chemical-Structure.9677018.html (accessed 23:25, Jul 3, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.73 (Adapted Stein & Brown method) Melting Pt (deg C): 231.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-015 (Modified Grain method) Subcooled liquid VP: 7.4E-013 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): 35.15 log Kow used: 2.27 (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: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.672E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3131 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months) Biowin4 (Primary Survey Model) : 3.6148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4775 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0321 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): 9.87E-011 Pa (7.4E-013 mm Hg) Log Koa (Koawin est ): 14.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+004 Octanol/air (Koa) model: 46.2 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 = 284.4196 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.077 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min 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 : 93.14 Log Koc: 1.969 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 = 1.046 (BCF = 11.13) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.842E+010 hours (2.017E+009 days) Half-Life from Model Lake : 5.282E+011 hours (2.201E+010 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.012 0.236 1000 Water 25.5 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.142 8.1e+003 0 Persistence Time: 916 hr
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