Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl 4-[(4S)-3-methyl-5-(4-methylphenyl)-6-oxo-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
Cc1ccc(cc1)N2[C@H](c3c([nH]nc3C2=O)C)c4ccc(cc4)C(=O)OC
InChI=1S/C21H19N3O3/c1-12-4-10-16(11-5-12)24-19(17-13(2)22-23-18(17)20(24)25)14-6-8-15(9-7-14)21(26)27-3/h4-11,19H,1-3H3,(H,22,23)/t19-/m0/s1
QQXYVCDNGJFOJM-IBGZPJMESA-N
CSID:1166179, http://www.chemspider.com/Chemical-Structure.1166179.html (accessed 11:25, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.02 (Adapted Stein & Brown method) Melting Pt (deg C): 241.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-012 (Modified Grain method) Subcooled liquid VP: 7.14E-010 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): 3.36 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.585E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -12.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0692 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3368 (weeks-months) Biowin4 (Primary Survey Model) : 3.6237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2467 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1134 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): 9.52E-008 Pa (7.14E-010 mm Hg) Log Koa (Koawin est ): 16.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.5 Octanol/air (Koa) model: 8.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2873 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.202 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1460 Log Koc: 3.164 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.182 (BCF = 152.1) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 3.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.797E+011 hours (1.165E+010 days) Half-Life from Model Lake : 3.051E+012 hours (1.271E+011 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 5.84e-005 4.4 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
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