- Double-bond stereo
N-({5-[(3E)-3-(4,6-Difluoro-2H-benzimidazol-2-ylidene)-2,3-dihydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl}methyl)ethanamine
F/C1=C/C2=N/C(/N=C2/C(/F)=C1)=C4/c3cc(ccc3NN4)c5c(c(cnc5)CNCC)C
InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26,30-31H,3,9H2,1-2H3/b23-21+
RBOKLZGCVRXGEP-XTQSDGFTSA-N
CSID:5294025, http://www.chemspider.com/Chemical-Structure.5294025.html (accessed 04:04, Apr 19, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.91 (Adapted Stein & Brown method) Melting Pt (deg C): 246.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-012 (Modified Grain method) Subcooled liquid VP: 3.73E-010 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): 0.04507 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -13.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6023 Biowin2 (Non-Linear Model) : 0.0529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0099 (months ) Biowin4 (Primary Survey Model) : 3.2000 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7821 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5976 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): 4.97E-008 Pa (3.73E-010 mm Hg) Log Koa (Koawin est ): 18.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.3 Octanol/air (Koa) model: 1.04E+006 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 = 83.5106 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.229600 E-17 cm3/molecule-sec Half-Life = 0.514 Days (at 7E11 mol/cm3) Half-Life = 12.336 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 : 2.978E+007 Log Koc: 7.474 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 = 3.553 (BCF = 3576) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.271E+011 hours (2.613E+010 days) Half-Life from Model Lake : 6.841E+012 hours (2.85E+011 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 2.36e-005 2.46 1000 Water 3.97 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 4.33e+003 hr
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