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2-Amino-1-(2-hydroxyethyl)-5-oxo-3-{[(2R)-tetrahydro-2-furanylmethyl]carbamoyl}-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium
O=C(NC[C@@H]1OCCC1)C=3/C=C2/C(=O)[n+]4ccccc4\N=C2N(C=3N)CCO
InChI=1S/C19H21N5O4/c20-16-13(18(26)21-11-12-4-3-9-28-12)10-14-17(24(16)7-8-25)22-15-5-1-2-6-23(15)19(14)27/h1-2,5-6,10,12,20,25H,3-4,7-9,11H2,(H,21,26)/p+1/t12-/m1/s1
JVHSQVJMKHPCOE-GFCCVEGCSA-O
CSID:5762674, http://www.chemspider.com/Chemical-Structure.5762674.html (accessed 05:56, Jun 15, 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) = -2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.33 (Adapted Stein & Brown method) Melting Pt (deg C): 269.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-017 (Modified Grain method) Subcooled liquid VP: 3.11E-014 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): 2.665e+004 log Kow used: -2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.52 (KowWin est) Log Kaw used: -23.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7399 Biowin2 (Non-Linear Model) : 0.2768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4712 (weeks-months) Biowin4 (Primary Survey Model) : 3.6615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1500 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3769 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): 4.15E-012 Pa (3.11E-014 mm Hg) Log Koa (Koawin est ): 20.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+005 Octanol/air (Koa) model: 2.01E+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 = 144.4505 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 273.6 Log Koc: 2.437 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: -2.52 (estimated) Volatilization from Water: Henry LC: 9.02E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+022 hours (5.303E+020 days) Half-Life from Model Lake : 1.388E+023 hours (5.785E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.79e-011 1.69 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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