Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
3-(beta-D-Galactopyranosyloxy)-2-hydroxypropyl (7Z,10Z,13Z)-7,10,13-hexadecatrienoate
O=C(OCC(O)CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)CCCCC\C=C/C\C=C/C\C=C/CC
InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19?,20-,22+,23+,24-,25-/m1/s1
PSRSTOVXIJTKGG-YDAPHDSHSA-N
CSID:9837843, http://www.chemspider.com/Chemical-Structure.9837843.html (accessed 00:29, Jul 2, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.11 (Adapted Stein & Brown method) Melting Pt (deg C): 279.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-019 (Modified Grain method) Subcooled liquid VP: 2.92E-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): 4.222 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54293 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-017 atm-m3/mole Group Method: 6.89E-032 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.855E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -14.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8974 Biowin2 (Non-Linear Model) : 0.6797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3449 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2715 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0095 Biowin6 (MITI Non-Linear Model): 0.4746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6361 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): 3.89E-014 Pa (2.92E-016 mm Hg) Log Koa (Koawin est ): 17.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+007 Octanol/air (Koa) model: 3.58E+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 = 259.2077 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 282.0077 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.710 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.308 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 : 293.4 Log Koc: 2.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.387 (BCF = 24.4) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 8.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+013 hours (6.265E+011 days) Half-Life from Model Lake : 1.64E+014 hours (6.834E+012 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.0694 0.412 1000 Water 28.5 208 1000 Soil 71.2 416 1000 Sediment 0.228 1.87e+003 0 Persistence Time: 278 hr
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