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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(1,3-dioxooctahydro-2H-isoindol-2-yl)propanamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C(C)N3C(=O)C4CCCCC4C3=O
InChI=1S/C22H26N4O4/c1-13-18(22(30)26(24(13)3)15-9-5-4-6-10-15)23-19(27)14(2)25-20(28)16-11-7-8-12-17(16)21(25)29/h4-6,9-10,14,16-17H,7-8,11-12H2,1-3H3,(H,23,27)
SLKBUXDMUWFXNV-UHFFFAOYSA-N
CSID:2173915, http://www.chemspider.com/Chemical-Structure.2173915.html (accessed 02:40, Apr 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.85 (Adapted Stein & Brown method) Melting Pt (deg C): 308.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-017 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 469.1 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.842E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -16.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8904 Biowin2 (Non-Linear Model) : 0.8416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2599 (weeks-months) Biowin4 (Primary Survey Model) : 3.4658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2870 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7965 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): 1.55E-011 Pa (1.16E-013 mm Hg) Log Koa (Koawin est ): 17.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+005 Octanol/air (Koa) model: 1.8E+005 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 = 75.3941 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.702 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.206E+005 Log Koc: 5.344 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: 0.88 (estimated) Volatilization from Water: Henry LC: 2.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.689E+015 hours (1.954E+014 days) Half-Life from Model Lake : 5.115E+016 hours (2.131E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.09e-005 2.98 1000 Water 41.9 900 1000 Soil 58 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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