Try beta.chemspider
- 2 of 2 defined stereocentres
[(1R,3R)-1-Butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4,6,9-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid
CCCC[C@@H]1C2=C(C3=C(C=C2C[C@@H](O1)CC(=O)O)C(=O)C(=CC3=O)NC)O
InChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m1/s1
UVKXAYFDXPIGGT-IAQYHMDHSA-N
CSID:8220422, http://www.chemspider.com/Chemical-Structure.8220422.html (accessed 08:24, Jul 8, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.64 (Adapted Stein & Brown method) Melting Pt (deg C): 321.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-015 (Modified Grain method) Subcooled liquid VP: 7.21E-012 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): 72.62 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.239E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -16.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7415 Biowin2 (Non-Linear Model) : 0.1756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9893 (weeks ) Biowin4 (Primary Survey Model) : 3.9239 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2768 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3513 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): 9.61E-010 Pa (7.21E-012 mm Hg) Log Koa (Koawin est ): 17.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+003 Octanol/air (Koa) model: 2.87E+004 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 = 148.2154 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 50.75 Log Koc: 1.705 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: 0.35 (estimated) Volatilization from Water: Henry LC: 4.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+015 hours (1.007E+014 days) Half-Life from Model Lake : 2.637E+016 hours (1.099E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.49e-006 1.71 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 587 hr
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