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- Double-bond stereo
N,N-Dimethyl-2-{4-[(4E)-4-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-5-(4(1H)-pyridinylidene)-4,5-dihydro-1H-imidazol-2-yl]phenoxy}ethanamine
O=N\C5=C4/C=C\C(=C\2/N=C(/c1ccc(OCCN(C)C)cc1)NC/2=C/3\C=C/N\C=C\3)\C=C4CC5
InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,28H,6,10,15-16H2,1-2H3,(H,29,30)/b26-21+
DPCXEUSDRQOOGZ-YYADALCUSA-N
CSID:9640023, http://www.chemspider.com/Chemical-Structure.9640023.html (accessed 09:41, May 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.16 (Adapted Stein & Brown method) Melting Pt (deg C): 283.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-015 (Modified Grain method) Subcooled liquid VP: 3.33E-012 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): 0.04309 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.398E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -15.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6121 Biowin2 (Non-Linear Model) : 0.0914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9084 (months ) Biowin4 (Primary Survey Model) : 3.0258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2782 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1270 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): 4.44E-010 Pa (3.33E-012 mm Hg) Log Koa (Koawin est ): 20.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E+003 Octanol/air (Koa) model: 6.1E+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 = 528.2724 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.578 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.557499 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.410 Min 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 : 6.652E+007 Log Koc: 7.823 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 = 3.372 (BCF = 2356) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.494E+013 hours (2.706E+012 days) Half-Life from Model Lake : 7.085E+014 hours (2.952E+013 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 3.62e-005 0.298 1000 Water 4.96 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 28 1.3e+004 0 Persistence Time: 3.9e+003 hr
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