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1-Allyl-2-imino-5-oxo-N-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
C=CCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCC4CCCO4
InChI=1S/C20H21N5O3/c1-2-8-25-17(21)14(19(26)22-12-13-6-5-10-28-13)11-15-18(25)23-16-7-3-4-9-24(16)20(15)27/h2-4,7,9,11,13,21H,1,5-6,8,10,12H2,(H,22,26)
BSBRSVRQAVQZOA-UHFFFAOYSA-N
CSID:11968951, http://www.chemspider.com/Chemical-Structure.11968951.html (accessed 20:22, Jul 7, 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) = -2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.73 (Adapted Stein & Brown method) Melting Pt (deg C): 265.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-014 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 1.595e+004 log Kow used: -2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2106.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.313E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6399 Biowin2 (Non-Linear Model) : 0.3951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2436 (months ) Biowin4 (Primary Survey Model) : 3.7014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0581 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4137 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): 4.31E-009 Pa (3.23E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 697 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.2324 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.185000 E-17 cm3/molecule-sec Half-Life = 0.524 Days (at 7E11 mol/cm3) Half-Life = 12.588 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 : 1.663E+004 Log Koc: 4.221 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: -2.22 (estimated) Volatilization from Water: Henry LC: 2.31E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.93E+014 hours (2.054E+013 days) Half-Life from Model Lake : 5.379E+015 hours (2.241E+014 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 1.37e-006 0.942 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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