Try beta.chemspider
- Double-bond stereo
(4E)-4-{[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylene}-2-(2-furylmethyl)-1,3(2H,4H)-isoquinolinedione
Cc1c(c(=O)n(n1C)c2ccccc2)N/C=C/3\c4ccccc4C(=O)N(C3=O)Cc5ccco5
InChI=1S/C26H22N4O4/c1-17-23(26(33)30(28(17)2)18-9-4-3-5-10-18)27-15-22-20-12-6-7-13-21(20)24(31)29(25(22)32)16-19-11-8-14-34-19/h3-15,27H,16H2,1-2H3/b22-15+
SPUYWBRASNCZCJ-PXLXIMEGSA-N
CSID:4493772, http://www.chemspider.com/Chemical-Structure.4493772.html (accessed 05:12, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.65 (Adapted Stein & Brown method) Melting Pt (deg C): 314.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-017 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 40.04 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.705E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -17.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8131 Biowin2 (Non-Linear Model) : 0.3691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2413 (months ) Biowin4 (Primary Survey Model) : 3.2402 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5567 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1536 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): 7.48E-012 Pa (5.61E-014 mm Hg) Log Koa (Koawin est ): 19.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E+005 Octanol/air (Koa) model: 1.01E+007 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 = 230.0632 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec Half-Life = 0.354 Days (at 7E11 mol/cm3) Half-Life = 8.495 Hrs 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 : 1.445E+005 Log Koc: 5.160 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 = 0.691 (BCF = 4.905) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 3.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.25E+016 hours (1.354E+015 days) Half-Life from Model Lake : 3.546E+017 hours (1.477E+016 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 1.2e-005 0.986 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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