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6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethyl-pyrrolo[3,4-d]pyridazine
Cc1c2c(n(c(c2c(nn1)C)C)CCc3ccc(c(c3)OC)OC)C
InChI=1S/C20H25N3O2/c1-12-19-14(3)23(15(4)20(19)13(2)22-21-12)10-9-16-7-8-17(24-5)18(11-16)25-6/h7-8,11H,9-10H2,1-6H3
UXSNXETUEBTVSE-UHFFFAOYSA-N
CSID:821126, http://www.chemspider.com/Chemical-Structure.821126.html (accessed 09:35, May 4, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.36 (Adapted Stein & Brown method) Melting Pt (deg C): 211.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-010 (Modified Grain method) Subcooled liquid VP: 3.02E-008 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): 0.8755 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.592E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -9.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1231 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9586 (months ) Biowin4 (Primary Survey Model) : 3.1696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2778 Biowin6 (MITI Non-Linear Model): 0.0633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8362 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): 4.03E-006 Pa (3.02E-008 mm Hg) Log Koa (Koawin est ): 14.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.745 Octanol/air (Koa) model: 40.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.7219 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.474E+004 Log Koc: 4.738 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 = 2.828 (BCF = 673.7) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.926E+008 hours (8.026E+006 days) Half-Life from Model Lake : 2.101E+009 hours (8.756E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000981 1.02 1000 Water 7.64 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.06e+003 hr
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