Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
3-{(2R)-2-(3,4-Dimethoxyphenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenyl-2-propenoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
COc1ccc(cc1OC)[C@@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)/C=C/c4ccccc4
InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)/b13-11+/t25-/m1/s1
DBQPLZZVZIOYBC-CVJKAFSHSA-N
CSID:4564909, http://www.chemspider.com/Chemical-Structure.4564909.html (accessed 18:25, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.17 (Adapted Stein & Brown method) Melting Pt (deg C): 314.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-020 (Modified Grain method) Subcooled liquid VP: 2.25E-017 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): 0.6767 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Acrylamides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.161E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -19.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4609 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2032 (months ) Biowin4 (Primary Survey Model) : 3.6268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5428 Biowin6 (MITI Non-Linear Model): 0.1328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5694 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): 3E-015 Pa (2.25E-017 mm Hg) Log Koa (Koawin est ): 22.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+009 Octanol/air (Koa) model: 1.1E+010 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 = 89.9759 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.6359 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.386 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 214.6 Log Koc: 2.332 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: 3.65 (estimated) Volatilization from Water: Henry LC: 2.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.287E+017 hours (2.203E+016 days) Half-Life from Model Lake : 5.768E+018 hours (2.403E+017 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.00113 2.33 1000 Water 9.04 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.14 1.3e+004 0 Persistence Time: 2.82e+003 hr
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