Try beta.chemspider
- 3 of 3 defined stereocentres
N-{[(3R,4R)-5-Chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
C[C@@H]1[C@@H](c2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl)O
InChI=1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)/t9-,13+,16+/m1/s1
BCZIFDALJWPHTK-YYFNMXAFSA-N
CSID:102706, http://www.chemspider.com/Chemical-Structure.102706.html (accessed 17:12, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.36 (Adapted Stein & Brown method) Melting Pt (deg C): 299.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-019 (Modified Grain method) Subcooled liquid VP: 2.79E-016 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): 30.89 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1354.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Benzyl Alcohols-acid Salicylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.345E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -19.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2796 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6789 (weeks-months) Biowin4 (Primary Survey Model) : 4.0022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2923 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2110 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): 3.72E-014 Pa (2.79E-016 mm Hg) Log Koa (Koawin est ): 22.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+007 Octanol/air (Koa) model: 3.91E+009 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 = 32.1702 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.990 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 101.2 Log Koc: 2.005 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: 2.87 (estimated) Volatilization from Water: Henry LC: 1.14E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+018 hours (4.385E+016 days) Half-Life from Model Lake : 1.148E+019 hours (4.783E+017 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 6.37e-005 7.98 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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