Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-N'-[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide
Cc1ccc(cc1)n2c3c(cn2)c(ncn3)NNC(=O)Cc4ccc(c(c4)OC)OC
InChI=1S/C22H22N6O3/c1-14-4-7-16(8-5-14)28-22-17(12-25-28)21(23-13-24-22)27-26-20(29)11-15-6-9-18(30-2)19(10-15)31-3/h4-10,12-13H,11H2,1-3H3,(H,26,29)(H,23,24,27)
VHZMYBKHBSHJRV-UHFFFAOYSA-N
CSID:1177113, http://www.chemspider.com/Chemical-Structure.1177113.html (accessed 07:27, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.80 (Adapted Stein & Brown method) Melting Pt (deg C): 277.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 14.19 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.191E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -22.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9215 Biowin2 (Non-Linear Model) : 0.9380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0085 (months ) Biowin4 (Primary Survey Model) : 3.2612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4547 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3195 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): 8.88E-010 Pa (6.66E-012 mm Hg) Log Koa (Koawin est ): 24.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E+003 Octanol/air (Koa) model: 2.25E+012 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 = 258.3692 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.807 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 : 4.134E+004 Log Koc: 4.616 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 = 1.301 (BCF = 20) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 1.06E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+021 hours (4.708E+019 days) Half-Life from Model Lake : 1.233E+022 hours (5.136E+020 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 1.55e-012 0.994 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
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