Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R,6S)-6-{[1-(5-Ethyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]carbamoyl}-3-cyclohexene-1-carboxylate
[O-]C(=O)[C@@H]3C/C=C\C[C@@H]3C(=O)Nc2cc(nn2\C1=N\C(=O)\C(=C(/N1)C)CC)C
InChI=1S/C19H23N5O4/c1-4-12-11(3)20-19(22-16(12)25)24-15(9-10(2)23-24)21-17(26)13-7-5-6-8-14(13)18(27)28/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,21,26)(H,27,28)(H,20,22,25)/p-1/t13-,14+/m0/s1
JLBAUGWZYPRKET-UONOGXRCSA-M
CSID:6815702, http://www.chemspider.com/Chemical-Structure.6815702.html (accessed 15:26, Jun 3, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.47 (Adapted Stein & Brown method) Melting Pt (deg C): 314.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-017 (Modified Grain method) Subcooled liquid VP: 5.67E-014 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): 194.9 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.301E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -17.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9016 Biowin2 (Non-Linear Model) : 0.8096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5830 (weeks-months) Biowin4 (Primary Survey Model) : 3.8141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0499 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4535 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): 7.56E-012 Pa (5.67E-014 mm Hg) Log Koa (Koawin est ): 19.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+005 Octanol/air (Koa) model: 3.94E+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 = 358.3656 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.490 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 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 : 1408 Log Koc: 3.149 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 = 0.500 (BCF = 3.162) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 4.92E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.336E+016 hours (9.734E+014 days) Half-Life from Model Lake : 2.549E+017 hours (1.062E+016 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.19e-005 0.418 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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