Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-Deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-L-threo-pentaric acid
C1=CC(=CC=C1/C=C/C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
VJLMRHSHSNLOGC-NOPZTHQXSA-N
CSID:9844429, http://www.chemspider.com/Chemical-Structure.9844429.html (accessed 08:47, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.37 (Adapted Stein & Brown method) Melting Pt (deg C): 277.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-017 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 472.4 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1395.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.581E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -25.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2556 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3130 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4977 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5711 Biowin6 (MITI Non-Linear Model): 0.2303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3515 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): 5.47E-012 Pa (4.1E-014 mm Hg) Log Koa (Koawin est ): 26.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E+005 Octanol/air (Koa) model: 1.65E+014 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 = 111.8868 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.2068 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 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 : 3.691E+004 Log Koc: 4.567 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.703E-002 L/mol-sec Kb Half-Life at pH 8: 1.290 years Kb Half-Life at pH 7: 12.896 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 1.74E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.189E+023 hours (2.995E+022 days) Half-Life from Model Lake : 7.842E+024 hours (3.268E+023 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.37e-012 1.95 1000 Water 25.4 208 1000 Soil 74.5 416 1000 Sediment 0.0624 1.87e+003 0 Persistence Time: 427 hr
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