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(5R)-4-Amino-3-[2-(diethylammonio)ethyl]-5-(2-furyl)-8-hydroxy-5H-chromeno[2,3-d]pyrimidin-3-ium
n1c[n+](c(c3c1Oc2c(ccc(O)c2)[C@H]3c4occc4)N)CC[NH+](CC)CC
InChI=1S/C21H24N4O3/c1-3-24(4-2)9-10-25-13-23-21-19(20(25)22)18(16-6-5-11-27-16)15-8-7-14(26)12-17(15)28-21/h5-8,11-13,18,22,26H,3-4,9-10H2,1-2H3/p+2/t18-/m0/s1
AJRKBXAKPJZCGJ-SFHVURJKSA-P
CSID:5956447, http://www.chemspider.com/Chemical-Structure.5956447.html (accessed 23:55, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.01 (Adapted Stein & Brown method) Melting Pt (deg C): 244.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-013 (Modified Grain method) Subcooled liquid VP: 4.62E-011 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): 5.367 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.809E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -16.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2432 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0251 (months ) Biowin4 (Primary Survey Model) : 2.9422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3420 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1591 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): 6.16E-009 Pa (4.62E-011 mm Hg) Log Koa (Koawin est ): 20.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 487 Octanol/air (Koa) model: 3.4E+007 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 = 366.0381 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.039 Min 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 : 3.362E+006 Log Koc: 6.527 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 = 2.325 (BCF = 211.3) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.613E+014 hours (3.172E+013 days) Half-Life from Model Lake : 8.305E+015 hours (3.461E+014 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 2.21e-007 0.701 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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