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9-(3-Chloro-2-methylphenyl)-1,7-dimethyl-3-pentyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCCCCn1c(=O)c2c(nc3n2CC(CN3c4cccc(c4C)Cl)C)n(c1=O)C
InChI=1S/C22H28ClN5O2/c1-5-6-7-11-26-20(29)18-19(25(4)22(26)30)24-21-27(12-14(2)13-28(18)21)17-10-8-9-16(23)15(17)3/h8-10,14H,5-7,11-13H2,1-4H3
BVMMYXPBXBPKMD-UHFFFAOYSA-N
CSID:11105026, http://www.chemspider.com/Chemical-Structure.11105026.html (accessed 01:21, Jul 8, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.12 (Adapted Stein & Brown method) Melting Pt (deg C): 279.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.41E-015 (Modified Grain method) Subcooled liquid VP: 5.44E-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): 0.005449 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -10.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3183 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0111 (months ) Biowin4 (Primary Survey Model) : 2.9746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3287 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9522 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): 7.25E-010 Pa (5.44E-012 mm Hg) Log Koa (Koawin est ): 17.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+003 Octanol/air (Koa) model: 6.89E+004 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 = 187.8616 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.033E+004 Log Koc: 4.014 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 = 4.316 (BCF = 2.069e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 2.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.305E+009 hours (1.794E+008 days) Half-Life from Model Lake : 4.696E+010 hours (1.957E+009 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.013 1.37 1000 Water 1.9 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.46e+003 hr
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