Try beta.chemspider
- 2 of 2 defined stereocentres
(6R,9S)-9-(3,4-Dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one
O=C5\C2=C(\N=C1\N=C/NN1[C@H]2c3ccc(OC)c(OC)c3)C[C@@H](c4ccccc4)C5
InChI=1S/C23H22N4O3/c1-29-19-9-8-15(12-20(19)30-2)22-21-17(26-23-24-13-25-27(22)23)10-16(11-18(21)28)14-6-4-3-5-7-14/h3-9,12-13,16,22H,10-11H2,1-2H3,(H,24,25,26)/t16-,22+/m1/s1
AKJYLAOIZQAJAQ-ZHRRBRCNSA-N
CSID:5568317, http://www.chemspider.com/Chemical-Structure.5568317.html (accessed 15:33, Jun 14, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.22 (Adapted Stein & Brown method) Melting Pt (deg C): 268.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-014 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 8.172 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.968E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -16.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0094 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1182 (months ) Biowin4 (Primary Survey Model) : 3.3355 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2510 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1530 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): 2.91E-009 Pa (2.18E-011 mm Hg) Log Koa (Koawin est ): 19.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 3.37E+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 = 209.6473 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 2.046E+005 Log Koc: 5.311 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 = 1.607 (BCF = 40.44) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.599E+014 hours (2.749E+013 days) Half-Life from Model Lake : 7.199E+015 hours (2.999E+014 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 6.91e-007 0.762 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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