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(3-Methylphenyl){4-[7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-piperazinyl}methanone
Cc1cccc(c1)C(=O)N2CCN(CC2)c3c4c(cn(c4ncn3)c5cccc(c5)C)c6ccccc6
InChI=1S/C31H29N5O/c1-22-8-6-12-25(18-22)31(37)35-16-14-34(15-17-35)29-28-27(24-10-4-3-5-11-24)20-36(30(28)33-21-32-29)26-13-7-9-23(2)19-26/h3-13,18-21H,14-17H2,1-2H3
ADFXCBNHYMEXNY-UHFFFAOYSA-N
CSID:17580425, http://www.chemspider.com/Chemical-Structure.17580425.html (accessed 15:44, May 23, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.52 (Adapted Stein & Brown method) Melting Pt (deg C): 301.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-016 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 0.005454 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.870E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -20.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7577 Biowin2 (Non-Linear Model) : 0.3790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6849 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9295 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4116 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2435 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): 3.99E-011 Pa (2.99E-013 mm Hg) Log Koa (Koawin est ): 26.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+004 Octanol/air (Koa) model: 3.36E+013 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 = 260.4696 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.566 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 : 3.76E+007 Log Koc: 7.575 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 = 3.986 (BCF = 9689) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 2.2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.877E+018 hours (2.449E+017 days) Half-Life from Model Lake : 6.411E+019 hours (2.671E+018 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 1.53e-009 0.985 1000 Water 1.1 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 39.5 3.89e+004 0 Persistence Time: 1.33e+004 hr
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