Try beta.chemspider
N-Benzyl-1,9-dimethyl-4-oxo-N-phenyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
Cc1cccn2c1nc3c(c2=O)cc(n3C)C(=O)N(Cc4ccccc4)c5ccccc5
InChI=1S/C26H22N4O2/c1-18-10-9-15-29-23(18)27-24-21(25(29)31)16-22(28(24)2)26(32)30(20-13-7-4-8-14-20)17-19-11-5-3-6-12-19/h3-16H,17H2,1-2H3
XIXMTWLLQXNAPV-UHFFFAOYSA-N
CSID:3814717, http://www.chemspider.com/Chemical-Structure.3814717.html (accessed 07:26, Jun 17, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.20 (Adapted Stein & Brown method) Melting Pt (deg C): 270.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 0.7156 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.851E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -11.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2229 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2011 (months ) Biowin4 (Primary Survey Model) : 3.6588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2374 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3001 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 15.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 2.39E+003 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 = 162.8014 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.175E+005 Log Koc: 5.338 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 = 2.448 (BCF = 280.5) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.895E+010 hours (1.623E+009 days) Half-Life from Model Lake : 4.249E+011 hours (1.77E+010 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00928 1.21 1000 Water 9.71 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 3.62 1.3e+004 0 Persistence Time: 2.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight