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1-Cyclohexyl-N-cyclopentyl-2-imino-8-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
Cc1ccc2nc3c(cc(c(=N)n3C4CCCCC4)C(=O)NC5CCCC5)c(=O)n2c1
InChI=1S/C24H29N5O2/c1-15-11-12-20-27-22-19(24(31)28(20)14-15)13-18(23(30)26-16-7-5-6-8-16)21(25)29(22)17-9-3-2-4-10-17/h11-14,16-17,25H,2-10H2,1H3,(H,26,30)
BFTXHXKZJZCWJJ-UHFFFAOYSA-N
CSID:12282344, http://www.chemspider.com/Chemical-Structure.12282344.html (accessed 01:57, May 18, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.44 (Adapted Stein & Brown method) Melting Pt (deg C): 282.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-015 (Modified Grain method) Subcooled liquid VP: 3.48E-012 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): 322.1 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.975 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]: 8.363E-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) : 0.9681 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1636 (months ) Biowin4 (Primary Survey Model) : 3.6533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0551 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6746 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): 4.64E-010 Pa (3.48E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+003 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 = 267.7309 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.764 Min 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 : 7.065E+004 Log Koc: 4.849 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 = 0.072 (BCF = 1.181) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 8.36E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.434E+014 hours (5.975E+012 days) Half-Life from Model Lake : 1.564E+015 hours (6.518E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 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 4.6e-005 0.806 1000 Water 43.2 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 0.0925 1.3e+004 0 Persistence Time: 1.29e+003 hr
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