Try beta.chemspider
1-[4-(3-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2,2-diphenylethanone
Cn1c2c(c(ncn2)N3CCN(CC3)C(=O)C(c4ccccc4)c5ccccc5)nn1
InChI=1S/C23H23N7O/c1-28-21-20(26-27-28)22(25-16-24-21)29-12-14-30(15-13-29)23(31)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
DCSXFGJFEOQNGB-UHFFFAOYSA-N
CSID:20965871, http://www.chemspider.com/Chemical-Structure.20965871.html (accessed 10:09, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.13 (Adapted Stein & Brown method) Melting Pt (deg C): 254.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-013 (Modified Grain method) Subcooled liquid VP: 1.42E-010 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): 13.13 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6307.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -17.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.8558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9456 (months ) Biowin4 (Primary Survey Model) : 3.1099 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3162 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0610 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): 1.89E-008 Pa (1.42E-010 mm Hg) Log Koa (Koawin est ): 20.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 158 Octanol/air (Koa) model: 3.73E+007 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 = 131.7935 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 Hrs 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 : 2.775E+006 Log Koc: 6.443 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 = 1.359 (BCF = 22.87) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 7.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.583E+016 hours (6.597E+014 days) Half-Life from Model Lake : 1.727E+017 hours (7.196E+015 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 4.45e-009 1.95 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.5e+003 hr
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