Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione
CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1
HFHZKZSRXITVMK-KRWDZBQOSA-N
CSID:394964, http://www.chemspider.com/Chemical-Structure.394964.html (accessed 23:53, Jun 26, 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) = 3.04 Log Kow (Exper. database match) = 2.72 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.89 (Adapted Stein & Brown method) Melting Pt (deg C): 228.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.48E-011 (Modified Grain method) MP (exp database): 96 deg C Subcooled liquid VP: 4.14E-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): 41.94 log Kow used: 2.72 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 60 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 908.13 mg/L Wat Sol (Exper. database match) = 60.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.630E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (exp database) Log Kaw used: -10.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9454 Biowin2 (Non-Linear Model) : 0.9504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8591 (weeks ) Biowin4 (Primary Survey Model) : 3.6934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0464 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0038 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): 5.52E-008 Pa (4.14E-010 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.3 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0592 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.372 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.559E+004 Log Koc: 4.408 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 = 1.394 (BCF = 24.8) log Kow used: 2.72 (expkow database) Volatilization from Water: Henry LC: 6.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.544E+009 hours (6.433E+007 days) Half-Life from Model Lake : 1.684E+010 hours (7.018E+008 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.00127 6.74 1000 Water 17.7 360 1000 Soil 82.1 720 1000 Sediment 0.178 3.24e+003 0 Persistence Time: 764 hr
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