- Double-bond stereo
2-Ethyl-13-{(Z)-[(5Z)-3-methoxy-5-(2H-pyrrol-2-ylidene)-1,5-dihydro-2H-pyrrol-2-ylidene]methyl}-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
CCC1CCCCCCCCc2cc1c([nH]2)C=c3c(cc(=C4C=CC=N4)[nH]3)OC
InChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,27-28H,3-9,11-12H2,1-2H3/b23-21-,24-16-
LHGDELSTHOOWNP-ZICVQNSOSA-N
CSID:9244366, http://www.chemspider.com/Chemical-Structure.9244366.html (accessed 12:09, Mar 28, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.62 (Adapted Stein & Brown method) Melting Pt (deg C): 221.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-011 (Modified Grain method) Subcooled liquid VP: 8.72E-009 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): 0.01015 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.74 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 : 1.96E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -7.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5214 Biowin2 (Non-Linear Model) : 0.0227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3741 (weeks-months) Biowin4 (Primary Survey Model) : 3.3596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1208 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4486 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): 1.16E-006 Pa (8.72E-009 mm Hg) Log Koa (Koawin est ): 13.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58 Octanol/air (Koa) model: 9.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 461.4495 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.689 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.590000 E-17 cm3/molecule-sec Half-Life = 0.099 Days (at 7E11 mol/cm3) Half-Life = 2.373 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.729E+006 Log Koc: 6.238 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 = 4.288 (BCF = 1.939e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 1.96E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.911E+005 hours (2.463E+004 days) Half-Life from Model Lake : 6.448E+006 hours (2.687E+005 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.00739 0.451 1000 Water 2.69 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.2 8.1e+003 0 Persistence Time: 2.84e+003 hr
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