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2-Amino-1-(3-methoxypropyl)-10-methyl-5-oxo-3-{[(2S)-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+]4cccc(c4\N=C2N(C=3N)CCCOC)C
InChI=1S/C22H27N5O4/c1-14-6-3-8-27-19(14)25-20-17(22(27)29)12-16(18(23)26(20)9-5-10-30-2)21(28)24-13-15-7-4-11-31-15/h3,6,8,12,15,23H,4-5,7,9-11,13H2,1-2H3,(H,24,28)/p+1/t15-/m0/s1
DSKYCKXZSYCMMV-HNNXBMFYSA-O
CSID:5378305, http://www.chemspider.com/Chemical-Structure.5378305.html (accessed 15:28, May 21, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.73 (Adapted Stein & Brown method) Melting Pt (deg C): 270.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-014 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 479.2 log Kow used: -0.78 (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 : 4.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.841E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -20.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2684 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1347 (months ) Biowin4 (Primary Survey Model) : 3.3931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0518 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0968 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 19.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 2.36E+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 = 152.9376 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 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 : 2768 Log Koc: 3.442 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: -0.78 (estimated) Volatilization from Water: Henry LC: 4.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.858E+019 hours (1.191E+018 days) Half-Life from Model Lake : 3.118E+020 hours (1.299E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 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 5e-011 1.6 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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