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- Double-bond stereo
(3E)-N-(2,6-Diethylphenyl)-3-{[4-(4-methyl-1-piperazinyl)benzoyl]imino}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide
CCc1cccc(c1NC(=O)n2cc\3c(c2)N=N/C3=N/C(=O)c4ccc(cc4)N5CCN(CC5)C)CC
InChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26+
WUWKQGPEIAHGLN-URGPHPNLSA-N
CSID:20119156, http://www.chemspider.com/Chemical-Structure.20119156.html (accessed 06:28, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.11 (Adapted Stein & Brown method) Melting Pt (deg C): 314.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-017 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.002286 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.082449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.707E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -16.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0324 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1399 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3640 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9411 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1348 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): 7.27E-012 Pa (5.45E-014 mm Hg) Log Koa (Koawin est ): 22.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+005 Octanol/air (Koa) model: 8.75E+009 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 = 312.2035 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.667 Min 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 : 3.53E+006 Log Koc: 6.548 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 = 3.880 (BCF = 7580) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 6.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.134E+015 hours (8.892E+013 days) Half-Life from Model Lake : 2.328E+016 hours (9.7E+014 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 2.63e-005 0.822 1000 Water 1.26 4.32e+003 1000 Soil 61.4 8.64e+003 1000 Sediment 37.3 3.89e+004 0 Persistence Time: 1.28e+004 hr
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