Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
N-({[(2Z)-3-Oxo-2-(2,3,4-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-L-isoleucine
CCC(C)[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)O/C(=C\c3ccc(c(c3OC)OC)OC)/C2=O
InChI=1S/C26H29NO9/c1-6-14(2)22(26(30)31)27-21(28)13-35-16-8-9-17-19(12-16)36-20(23(17)29)11-15-7-10-18(32-3)25(34-5)24(15)33-4/h7-12,14,22H,6,13H2,1-5H3,(H,27,28)(H,30,31)/b20-11-/t14?,22-/m0/s1
KGBWCBANTUTKBI-XXXAPAEGSA-N
CSID:17471199, http://www.chemspider.com/Chemical-Structure.17471199.html (accessed 12:58, May 17, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.32 (Adapted Stein & Brown method) Melting Pt (deg C): 298.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-016 (Modified Grain method) Subcooled liquid VP: 4.38E-013 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): 2.65 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 615.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.623E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -18.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5004 Biowin2 (Non-Linear Model) : 0.2113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1915 (months ) Biowin4 (Primary Survey Model) : 3.9077 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2810 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0799 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): 5.84E-011 Pa (4.38E-013 mm Hg) Log Koa (Koawin est ): 20.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14E+004 Octanol/air (Koa) model: 2.38E+008 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 = 454.0945 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.959 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 Hrs 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 : 65.89 Log Koc: 1.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.79E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.31E+016 hours (3.046E+015 days) Half-Life from Model Lake : 7.975E+017 hours (3.323E+016 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 4.27e-007 0.5 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
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