- Double-bond stereo
- 4 of 4 defined stereocentres
(2S,3S)-2,3,4-Trihydroxy-3-methylbutyl (2E)-3-{3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl}acrylate
C[C@](CO)([C@H](COC(=O)/C=C/c1ccc(c(c1)O)OC[C@](C)([C@@H](CO)O)O)O)O
InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1
GTNFLOUXEFGGSM-BSVFCNQSSA-N
CSID:17627333, http://www.chemspider.com/Chemical-Structure.17627333.html (accessed 05:13, Apr 18, 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) = -1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.68 (Adapted Stein & Brown method) Melting Pt (deg C): 264.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-018 (Modified Grain method) Subcooled liquid VP: 3.48E-015 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): 1.082e+005 log Kow used: -1.93 (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: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-022 atm-m3/mole Group Method: 8.48E-039 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.147E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.93 (KowWin est) Log Kaw used: -19.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2383 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6330 (weeks-months) Biowin4 (Primary Survey Model) : 3.8036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9904 Biowin6 (MITI Non-Linear Model): 0.8250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3090 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): 4.64E-013 Pa (3.48E-015 mm Hg) Log Koa (Koawin est ): 17.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+006 Octanol/air (Koa) model: 1.2E+005 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 = 152.2610 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 154.9210 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (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 : 589.5 Log Koc: 2.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.93 (estimated) Volatilization from Water: Henry LC: 5.88E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.032E+018 hours (8.466E+016 days) Half-Life from Model Lake : 2.217E+019 hours (9.236E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.85e-006 1.58 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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