Try beta.chemspider
4-[4-(4-Methoxyphenyl)-1-piperazinyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine
COc1ccc(cc1)N2CCN(CC2)c3c4c(cn(c4ncn3)c5ccccc5)c6ccccc6
InChI=1S/C29H27N5O/c1-35-25-14-12-23(13-15-25)32-16-18-33(19-17-32)28-27-26(22-8-4-2-5-9-22)20-34(29(27)31-21-30-28)24-10-6-3-7-11-24/h2-15,20-21H,16-19H2,1H3
QFVAVCREWIMYOT-UHFFFAOYSA-N
CSID:3394490, http://www.chemspider.com/Chemical-Structure.3394490.html (accessed 08:27, May 13, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.27 (Adapted Stein & Brown method) Melting Pt (deg C): 277.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.00344 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -17.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5054 Biowin2 (Non-Linear Model) : 0.1048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6927 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4247 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7858 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): 9.73E-010 Pa (7.3E-012 mm Hg) Log Koa (Koawin est ): 23.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+003 Octanol/air (Koa) model: 2.26E+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 = 377.1114 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.421 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 : 8.862E+006 Log Koc: 6.948 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 = 4.316 (BCF = 2.071e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 8.57E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+016 hours (6.116E+014 days) Half-Life from Model Lake : 1.601E+017 hours (6.672E+015 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 1.98e-008 0.681 1000 Water 0.802 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 1.42e+004 hr
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