Try beta.chemspider
- 1 of 1 defined stereocentres
2-Chloro-1-[(5R)-5-(2-furyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
ClCC(=O)N2/N=C(/c1ccc(cc1)C)C[C@@H]2c3occc3
InChI=1S/C16H15ClN2O2/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3/t14-/m1/s1
FEAFLXHCENKXOH-CQSZACIVSA-N
CSID:5419103, http://www.chemspider.com/Chemical-Structure.5419103.html (accessed 06:14, Jun 13, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.52 (Adapted Stein & Brown method) Melting Pt (deg C): 176.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-006 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): 2.671 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.249E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -8.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5467 Biowin2 (Non-Linear Model) : 0.0713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2821 (weeks-months) Biowin4 (Primary Survey Model) : 3.2418 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0291 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2793 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 12.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.7594 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.271E+005 Log Koc: 5.104 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 = 2.588 (BCF = 386.9) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+007 hours (4.367E+005 days) Half-Life from Model Lake : 1.143E+008 hours (4.764E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00114 2.06 1000 Water 10.6 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.69 8.1e+003 0 Persistence Time: 1.91e+003 hr
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