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- Double-bond stereo
5-{(Z)-[(5Z)-3-Methoxy-5-(2H-pyrrol-2-ylidene)-1,5-dihydro-2H-pyrrol-2-ylidene]methyl}-2-methyl-3-pentyl-1H-pyrrole
CCCCCc1cc([nH]c1C)/C=c\2/c(c/c(=C/3\C=CC=N3)/[nH]2)OC
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,22-23H,4-6,8H2,1-3H3/b18-17-,19-12-
WKGQSEFBQTWRPT-UUPRNIFOSA-N
CSID:4508231, http://www.chemspider.com/Chemical-Structure.4508231.html (accessed 05:41, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.03 (Adapted Stein & Brown method) Melting Pt (deg C): 196.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-009 (Modified Grain method) Subcooled liquid VP: 2.08E-007 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): 0.3493 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.996E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -8.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6178 Biowin2 (Non-Linear Model) : 0.2879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6488 (weeks-months) Biowin4 (Primary Survey Model) : 3.5466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0351 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4864 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): 2.77E-005 Pa (2.08E-007 mm Hg) Log Koa (Koawin est ): 13.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.796 Mackay model : 0.896 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 522.4382 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.741 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.865002 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.637 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.165E+005 Log Koc: 5.336 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 = 3.274 (BCF = 1881) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 7.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.362E+007 hours (5.676E+005 days) Half-Life from Model Lake : 1.486E+008 hours (6.192E+006 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.00211 0.25 1000 Water 8.12 900 1000 Soil 65.7 1.8e+003 1000 Sediment 26.2 8.1e+003 0 Persistence Time: 2.07e+003 hr
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