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N-Allyl-1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=N)C4CCCCC4
InChI=1S/C21H23N5O2/c1-2-11-23-20(27)15-13-16-19(24-17-10-6-7-12-25(17)21(16)28)26(18(15)22)14-8-4-3-5-9-14/h2,6-7,10,12-14,22H,1,3-5,8-9,11H2,(H,23,27)
KJTQPCGSLXNLDD-UHFFFAOYSA-N
CSID:11969700, http://www.chemspider.com/Chemical-Structure.11969700.html (accessed 01:07, May 10, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.66 (Adapted Stein & Brown method) Melting Pt (deg C): 264.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-014 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 527.7 log Kow used: -0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.581 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]: 8.103E-017 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) : 0.9882 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months) Biowin4 (Primary Survey Model) : 3.7140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0525 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4225 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): 4.88E-009 Pa (3.66E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 615 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 = 257.6054 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.895 Min 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 : 6.258E+004 Log Koc: 4.796 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: -0.48 (estimated) Volatilization from Water: Henry LC: 8.1E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.404E+013 hours (5.849E+011 days) Half-Life from Model Lake : 1.531E+014 hours (6.381E+012 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 5.04e-005 0.923 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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