Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
1-O-[(9Z,12Z,15Z)-9,12,15-Octadecatrienoyl]-beta-L-glucopyranose
O=C(O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h3-4,6-7,9-10,19,21-25,27-29H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,21-,22+,23-,24+/m0/s1
LPFQVFRLNDZINB-DEMNECNHSA-N
CSID:8086768, http://www.chemspider.com/Chemical-Structure.8086768.html (accessed 18:55, Jul 6, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.74 (Adapted Stein & Brown method) Melting Pt (deg C): 253.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-017 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 0.2399 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1229.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-014 atm-m3/mole Group Method: 2.39E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.938E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -11.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1080 Biowin2 (Non-Linear Model) : 0.9763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2953 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2182 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0345 Biowin6 (MITI Non-Linear Model): 0.6058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9264 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.27E-012 Pa (2.45E-014 mm Hg) Log Koa (Koawin est ): 16.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+005 Octanol/air (Koa) model: 4.84E+003 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 = 257.3311 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 280.1311 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.927 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.491 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 42.314 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 27.504 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 978.9 Log Koc: 2.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.544E-001 L/mol-sec Kb Half-Life at pH 8: 31.534 days Kb Half-Life at pH 7: 315.342 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.774 (BCF = 59.38) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 4.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.065E+010 hours (1.277E+009 days) Half-Life from Model Lake : 3.343E+011 hours (1.393E+010 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0652 0.413 1000 Water 25.4 208 1000 Soil 68.3 416 1000 Sediment 6.21 1.87e+003 0 Persistence Time: 297 hr
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