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- Double-bond stereo
(2E)-2-Imino-10-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
[H]/N=c/1\c(cc2c(n1CC3CCCO3)nc4c(cccn4c2=O)C)C(=O)N5CCN(CC5)C
InChI=1S/C23H28N6O3/c1-15-5-3-7-28-20(15)25-21-18(23(28)31)13-17(22(30)27-10-8-26(2)9-11-27)19(24)29(21)14-16-6-4-12-32-16/h3,5,7,13,16,24H,4,6,8-12,14H2,1-2H3/b24-19+
LNOLBRCJJVDDCL-LYBHJNIJSA-N
CSID:2201987, http://www.chemspider.com/Chemical-Structure.2201987.html (accessed 16:01, Jun 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) = -3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.93 (Adapted Stein & Brown method) Melting Pt (deg C): 272.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-014 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 4.796e+004 log Kow used: -3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1034e+005 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 : 4.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.886E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.20 (KowWin est) Log Kaw used: -18.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4074 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8626 (months ) Biowin4 (Primary Survey Model) : 3.3311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1911 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8597 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): 1.72E-009 Pa (1.29E-011 mm Hg) Log Koa (Koawin est ): 15.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+003 Octanol/air (Koa) model: 776 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 = 366.9280 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.988 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.615000 E-17 cm3/molecule-sec Half-Life = 0.204 Days (at 7E11 mol/cm3) Half-Life = 4.898 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 : 3.054E+004 Log Koc: 4.485 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: -3.20 (estimated) Volatilization from Water: Henry LC: 4.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+017 hours (1.044E+016 days) Half-Life from Model Lake : 2.735E+018 hours (1.139E+017 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 7.52e-009 0.612 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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