Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4R)-4,5-Dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2(1H)-quinolinone
CC(=CCc1ccc2c(c1O)[C@@]([C@H](C(=O)N2)OC)(c3ccc(cc3)OC)O)C
InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1
ZRZQXSGEIJXJEO-RBBKRZOGSA-N
CSID:17614398, http://www.chemspider.com/Chemical-Structure.17614398.html (accessed 01:39, Jul 4, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.05 (Adapted Stein & Brown method) Melting Pt (deg C): 249.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-015 (Modified Grain method) Subcooled liquid VP: 7.19E-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): 0.8768 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1164.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -18.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5462 Biowin2 (Non-Linear Model) : 0.2380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0002 (months ) Biowin4 (Primary Survey Model) : 3.3850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0404 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1113 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): 9.59E-011 Pa (7.19E-013 mm Hg) Log Koa (Koawin est ): 22.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+004 Octanol/air (Koa) model: 6.95E+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 = 323.7721 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.786 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 492 Log Koc: 2.692 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 = 2.137 (BCF = 137) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.121E+016 hours (2.967E+015 days) Half-Life from Model Lake : 7.768E+017 hours (3.237E+016 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 1.52e-007 0.354 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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