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- Double-bond stereo
- 4 of 4 defined stereocentres
(1S)-1,5-Anhydro-4-deoxy-2-O-glycyl-4-methyl-3-O-methyl-1-[(2E,4E,6E)-2,4,6-octatrien-2-yl]-L-arabinitol
O=C(O[C@H]1[C@@H](OC[C@H](C)[C@@H]1OC)\C(=C\C=C\C=C\C)C)CN
InChI=1S/C17H27NO4/c1-5-6-7-8-9-12(2)16-17(22-14(19)10-18)15(20-4)13(3)11-21-16/h5-9,13,15-17H,10-11,18H2,1-4H3/b6-5+,8-7+,12-9+/t13-,15-,16-,17+/m0/s1
DMLQRXAYJODTLF-GJTYEWPSSA-N
CSID:8646000, http://www.chemspider.com/Chemical-Structure.8646000.html (accessed 01:53, Apr 25, 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): 385.97 (Adapted Stein & Brown method) Melting Pt (deg C): 129.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-006 (Modified Grain method) Subcooled liquid VP: 1.82E-005 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): 1271 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23750 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.189E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -8.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3420 Biowin2 (Non-Linear Model) : 0.2296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9611 (weeks ) Biowin4 (Primary Survey Model) : 3.9232 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3231 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2691 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): 0.00243 Pa (1.82E-005 mm Hg) Log Koa (Koawin est ): 11.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.0256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0427 Mackay model : 0.09 Octanol/air (Koa) model: 0.672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.9166 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 293.3766 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.841 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.250 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 34.791248 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec [Trans-] Half-Life = 47.433 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 46.670 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185.5 Log Koc: 2.268 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.594E-002 L/mol-sec Kb Half-Life at pH 8: 223.194 days Kb Half-Life at pH 7: 6.111 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.047 (BCF = 11.15) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.357E+007 hours (9.819E+005 days) Half-Life from Model Lake : 2.571E+008 hours (1.071E+007 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 0.000836 0.42 1000 Water 20.4 360 1000 Soil 79.5 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 727 hr
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