Try beta.chemspider
N-(Diphenylmethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
Cn1c(cc2c1nc3ccccn3c2=O)C(=O)NC(c4ccccc4)c5ccccc5
InChI=1S/C25H20N4O2/c1-28-20(16-19-23(28)26-21-14-8-9-15-29(21)25(19)31)24(30)27-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,22H,1H3,(H,27,30)
NAFIDWBXQSDHPG-UHFFFAOYSA-N
CSID:1504239, http://www.chemspider.com/Chemical-Structure.1504239.html (accessed 14:59, Apr 26, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.38 (Adapted Stein & Brown method) Melting Pt (deg C): 273.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.4648 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.330E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -14.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2291 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2536 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 17.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 2.1E+005 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 = 114.0419 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 1.616E+006 Log Koc: 6.208 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 = 1.689 (BCF = 48.91) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 3.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.291E+013 hours (1.371E+012 days) Half-Life from Model Lake : 3.59E+014 hours (1.496E+013 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 2.79e-005 2.11 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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