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- Double-bond stereo
N-{(Z)-[(5Z)-3-Methoxy-5-(2H-pyrrol-2-ylidene)-1,5-dihydro-2H-pyrrol-2-ylidene]methyl}-1-dodecanamine
CCCCCCCCCCCCN/C=c\1/c(c/c(=C/2\C=CC=N2)/[nH]1)OC
InChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-21-22(26-2)17-20(25-21)19-14-13-16-24-19/h13-14,16-18,23,25H,3-12,15H2,1-2H3/b20-19-,21-18-
COJSAWCEMIOIHH-RBUFKYLESA-N
CSID:4591096, http://www.chemspider.com/Chemical-Structure.4591096.html (accessed 14:58, Apr 26, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.31 (Adapted Stein & Brown method) Melting Pt (deg C): 194.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-009 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 0.05044 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.566 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 : 2.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.253E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -6.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6461 Biowin2 (Non-Linear Model) : 0.1924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months) Biowin4 (Primary Survey Model) : 3.6778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2981 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4878 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): 3.63E-005 Pa (2.72E-007 mm Hg) Log Koa (Koawin est ): 12.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0827 Octanol/air (Koa) model: 1.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.869 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.7768 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.935 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.934E+005 Log Koc: 5.693 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 = 2.848 (BCF = 704) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 2.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.831E+005 hours (1.596E+004 days) Half-Life from Model Lake : 4.179E+006 hours (1.741E+005 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0101 0.607 1000 Water 4.36 900 1000 Soil 39.4 1.8e+003 1000 Sediment 56.3 8.1e+003 0 Persistence Time: 2.48e+003 hr
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