Try beta.chemspider
1-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethyl-3-piperidinecarboxamide
CCN(CC)C(=O)C1CCCN(C1)c2c3c(cn(c3ncn2)c4ccccc4)c5ccccc5
InChI=1S/C28H31N5O/c1-3-31(4-2)28(34)22-14-11-17-32(18-22)26-25-24(21-12-7-5-8-13-21)19-33(27(25)30-20-29-26)23-15-9-6-10-16-23/h5-10,12-13,15-16,19-20,22H,3-4,11,14,17-18H2,1-2H3
ZPJTXWORQCVDES-UHFFFAOYSA-N
CSID:3455580, http://www.chemspider.com/Chemical-Structure.3455580.html (accessed 15:01, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.89 (Adapted Stein & Brown method) Melting Pt (deg C): 277.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 7.04E-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): 0.02038 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.368E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -18.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7927 Biowin2 (Non-Linear Model) : 0.6535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9318 (months ) Biowin4 (Primary Survey Model) : 3.1205 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3059 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0632 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): 9.39E-010 Pa (7.04E-012 mm Hg) Log Koa (Koawin est ): 24.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+003 Octanol/air (Koa) model: 9.93E+011 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 = 282.4230 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.268 Min 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 : 1.713E+007 Log Koc: 7.234 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 = 3.665 (BCF = 4625) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.83E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.406E+017 hours (1.836E+016 days) Half-Life from Model Lake : 4.807E+018 hours (2.003E+017 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 2.08e-009 0.909 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight