Try beta.chemspider
- Charge
9,10-Diethyl-7-methyl-7H-pyridazino[1,6-a]perimidin-12-ium
n4[n+]3c1cccc2c1c(ccc2)N(c3cc(c4CC)CC)C
InChI=1S/C19H20N3/c1-4-13-12-18-21(3)16-10-6-8-14-9-7-11-17(19(14)16)22(18)20-15(13)5-2/h6-12H,4-5H2,1-3H3/q+1
IZPVPDFVLOMDGE-UHFFFAOYSA-N
CSID:8611072, http://www.chemspider.com/Chemical-Structure.8611072.html (accessed 02:19, Jul 7, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.17 (Adapted Stein & Brown method) Melting Pt (deg C): 181.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-006 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): 0.01001 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -8.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5134 Biowin2 (Non-Linear Model) : 0.1012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1529 (months ) Biowin4 (Primary Survey Model) : 3.0037 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2892 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3891 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 14.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.8018 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.939E+004 Log Koc: 4.468 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 = 3.839 (BCF = 6907) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 3.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.519E+007 hours (1.05E+006 days) Half-Life from Model Lake : 2.749E+008 hours (1.145E+007 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.000195 1 1000 Water 2.66 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 5.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight