Try beta.chemspider
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- 1 of 1 defined stereocentres
2-Amino-3-[(4-methoxybenzyl)carbamoyl]-5-oxo-1-[(2S)-tetrahydro-2-furanylmethyl]-1,5-dihydrodipyrido[1,2-a:2',3'-d]pyrimidin-6-ium
COc1ccc(cc1)CNC(=O)c2cc-3c(=O)[n+]4ccccc4nc3n(c2N)C[C@@H]5CCCO5
InChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-34-18/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/p+1/t18-/m0/s1
DGPGMTUZDMCBRQ-SFHVURJKSA-O
CSID:1508692, http://www.chemspider.com/Chemical-Structure.1508692.html (accessed 18:46, May 16, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.08 (Adapted Stein & Brown method) Melting Pt (deg C): 293.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-016 (Modified Grain method) Subcooled liquid VP: 8.22E-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): 39.01 log Kow used: 0.24 (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 : 8.88E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.299E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -21.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6768 Biowin2 (Non-Linear Model) : 0.2869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0849 (months ) Biowin4 (Primary Survey Model) : 3.4994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1636 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8522 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): 1.1E-010 Pa (8.22E-013 mm Hg) Log Koa (Koawin est ): 21.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+004 Octanol/air (Koa) model: 1.17E+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 = 166.4372 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.771 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 : 7.613E+004 Log Koc: 4.882 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: 0.24 (estimated) Volatilization from Water: Henry LC: 8.88E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.415E+020 hours (5.895E+018 days) Half-Life from Model Lake : 1.544E+021 hours (6.431E+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 2.4e-010 1.48 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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