Try beta.chemspider
4,4'-[(5-Methyl-2-thienyl)methylene]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
Cc1ccc(s1)C(c2c(n(n(c2=O)c3ccccc3)C)C)c4c(n(n(c4=O)c5ccccc5)C)C
InChI=1S/C28H28N4O2S/c1-18-16-17-23(35-18)26(24-19(2)29(4)31(27(24)33)21-12-8-6-9-13-21)25-20(3)30(5)32(28(25)34)22-14-10-7-11-15-22/h6-17,26H,1-5H3
DCKMIMBFLXFUSV-UHFFFAOYSA-N
CSID:4323967, http://www.chemspider.com/Chemical-Structure.4323967.html (accessed 06:02, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.96 (Adapted Stein & Brown method) Melting Pt (deg C): 295.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-016 (Modified Grain method) Subcooled liquid VP: 6.89E-013 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): 1.02 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.214E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8824 Biowin2 (Non-Linear Model) : 0.7067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0225 (months ) Biowin4 (Primary Survey Model) : 3.0213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5976 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6441 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): 9.19E-011 Pa (6.89E-013 mm Hg) Log Koa (Koawin est ): 16.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+004 Octanol/air (Koa) model: 1.5E+004 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 = 105.8493 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.612E+006 Log Koc: 6.664 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 = 1.955 (BCF = 90.2) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+012 hours (4.753E+010 days) Half-Life from Model Lake : 1.244E+013 hours (5.185E+011 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0101 1.05 1000 Water 11 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.836 1.3e+004 0 Persistence Time: 2.25e+003 hr
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