- Double-bond stereo
N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-5-yl]-N,N-dimethylimidoformamide
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)/N=C/N(C)C
InChI=1S/C24H31N7O/c1-17(2)27-21-6-5-9-25-23(21)30-10-12-31(13-11-30)24(32)22-15-18-14-19(26-16-29(3)4)7-8-20(18)28-22/h5-9,14-17,27-28H,10-13H2,1-4H3/b26-16+
MQLULHDHQQQZQU-WGOQTCKBSA-N
CSID:400572, http://www.chemspider.com/Chemical-Structure.400572.html (accessed 13:25, Nov 28, 2023)
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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.03 (Adapted Stein & Brown method) Melting Pt (deg C): 262.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.13E-011 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): 6.977 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9332.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.063E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -23.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1577 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5829 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0125 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6904 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2415 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): 6.84E-009 Pa (5.13E-011 mm Hg) Log Koa (Koawin est ): 25.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 439 Octanol/air (Koa) model: 1.77E+013 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 = 275.6252 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.941 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 6.953E+005 Log Koc: 5.842 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 = 1.494 (BCF = 31.17) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.4E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.08E+021 hours (2.116E+020 days) Half-Life from Model Lake : 5.541E+022 hours (2.309E+021 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 1.7e-014 0.931 1000 Water 7.98 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.155 3.89e+004 0 Persistence Time: 6.01e+003 hr
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