1-Benzyl-N-cyclohexyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
Cc1cccn2c1nc3c(c2=O)cc(c(=N)n3Cc4ccccc4)C(=O)NC5CCCCC5
InChI=1S/C26H27N5O2/c1-17-9-8-14-30-23(17)29-24-21(26(30)33)15-20(25(32)28-19-12-6-3-7-13-19)22(27)31(24)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19,27H,3,6-7,12-13,16H2,1H3,(H,28,32)
BBYOEVLEAANMRY-UHFFFAOYSA-N
CSID:12273478, http://www.chemspider.com/Chemical-Structure.12273478.html (accessed 14:12, Mar 28, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.08 (Adapted Stein & Brown method) Melting Pt (deg C): 298.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-016 (Modified Grain method) Subcooled liquid VP: 4.45E-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): 269.4 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9641 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]: 8.518E-019 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) : 1.0857 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1370 (months ) Biowin4 (Primary Survey Model) : 3.6265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2265 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5003 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): 5.93E-011 Pa (4.45E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+004 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 = 254.6811 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 1.198E+006 Log Koc: 6.079 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: 0.93 (estimated) Volatilization from Water: Henry LC: 8.52E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.444E+015 hours (6.018E+013 days) Half-Life from Model Lake : 1.576E+016 hours (6.565E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.1e-005 0.84 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.27e+003 hr
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