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- 1 of 1 defined stereocentres
(5R)-4-Amino-8-hydroxy-3-(2-hydroxyethyl)-5-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium
n1c[n+](c(c3c1Oc2c(ccc(O)c2)[C@H]3c4ccc(cc4)C)N)CCO
InChI=1S/C20H19N3O3/c1-12-2-4-13(5-3-12)17-15-7-6-14(25)10-16(15)26-20-18(17)19(21)23(8-9-24)11-22-20/h2-7,10-11,17,21,24-25H,8-9H2,1H3/p+1/t17-/m1/s1
UUEWBNJOIFMYKF-QGZVFWFLSA-O
CSID:5957017, http://www.chemspider.com/Chemical-Structure.5957017.html (accessed 03:08, May 29, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.52 (Adapted Stein & Brown method) Melting Pt (deg C): 252.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-015 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 2.075 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.102E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -17.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6767 Biowin2 (Non-Linear Model) : 0.2216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4336 (weeks-months) Biowin4 (Primary Survey Model) : 3.3359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0536 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3115 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): 5.59E-011 Pa (4.19E-013 mm Hg) Log Koa (Koawin est ): 20.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+004 Octanol/air (Koa) model: 2.43E+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 = 209.7381 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 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 : 6.729E+004 Log Koc: 4.828 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 = 1.309 (BCF = 20.36) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 6.96E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+016 hours (6.552E+014 days) Half-Life from Model Lake : 1.715E+017 hours (7.147E+015 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.87e-006 1.22 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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