- 1 of 1 defined stereocentres
(5R)-6-[4-(Benzylamino)-7-quinazolinyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone
C[C@@H]1CC(=O)NN=C1C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=CC=C4
InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m1/s1
KJCLPXFGPVCAKL-CYBMUJFWSA-N
CSID:8840562, http://www.chemspider.com/Chemical-Structure.8840562.html (accessed 20:04, Mar 28, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.71 (Adapted Stein & Brown method) Melting Pt (deg C): 261.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 5.23E-011 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): 6.577 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.191E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -15.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4774 Biowin2 (Non-Linear Model) : 0.1188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3229 (weeks-months) Biowin4 (Primary Survey Model) : 3.2459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4223 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2499 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): 6.97E-009 Pa (5.23E-011 mm Hg) Log Koa (Koawin est ): 19.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 430 Octanol/air (Koa) model: 3.13E+006 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 = 48.8325 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.628 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 : 3.004E+005 Log Koc: 5.478 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 = 2.006 (BCF = 101.5) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 6.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+014 hours (7.289E+012 days) Half-Life from Model Lake : 1.908E+015 hours (7.952E+013 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 1.41e-006 5.26 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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