2,4-Dimethyl-8-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
Cc1c2c(nc(n1)C)N(C(=O)CC2)Cc3ccc(cc3)c4ccccc4c5n[nH]nn5
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
ADXGNEYLLLSOAR-UHFFFAOYSA-N
CSID:54890, http://www.chemspider.com/Chemical-Structure.54890.html (accessed 22:39, Apr 19, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.74 (Adapted Stein & Brown method) Melting Pt (deg C): 295.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-016 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 3.592 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -16.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9258 Biowin2 (Non-Linear Model) : 0.8304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0111 (months ) Biowin4 (Primary Survey Model) : 3.2539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3284 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4879 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): 9.31E-011 Pa (6.98E-013 mm Hg) Log Koa (Koawin est ): 19.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+004 Octanol/air (Koa) model: 8E+006 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 = 27.4871 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.670 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 : 9.407E+005 Log Koc: 5.973 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 = 1.878 (BCF = 75.56) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.069E+014 hours (2.946E+013 days) Half-Life from Model Lake : 7.712E+015 hours (3.213E+014 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 2.29e-005 9.34 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.8e+003 hr
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