Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-(4-Methoxyphenyl)-3,7,7-trimethyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CC1=C2[C@@H](C3=C(CC(CC3=O)(C)C)N=C2NN1)c4ccc(cc4)OC
InChI=1S/C20H23N3O2/c1-11-16-17(12-5-7-13(25-4)8-6-12)18-14(21-19(16)23-22-11)9-20(2,3)10-15(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/m0/s1
WEUWOYRGEJPEHL-KRWDZBQOSA-N
CSID:4603400, http://www.chemspider.com/Chemical-Structure.4603400.html (accessed 04:59, Jun 1, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.44 (Adapted Stein & Brown method) Melting Pt (deg C): 235.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-012 (Modified Grain method) Subcooled liquid VP: 1.6E-009 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): 1.391 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 235.01 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.761E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5964 Biowin2 (Non-Linear Model) : 0.2435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0859 (months ) Biowin4 (Primary Survey Model) : 3.1938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2199 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7334 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): 2.13E-007 Pa (1.6E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.5280 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.258 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.425E+004 Log Koc: 4.808 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 = 2.658 (BCF = 455.1) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.76E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.895E+008 hours (1.623E+007 days) Half-Life from Model Lake : 4.25E+009 hours (1.771E+008 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.00643 0.61 1000 Water 9.7 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 6.9 1.3e+004 0 Persistence Time: 2.36e+003 hr
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