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- Double-bond stereo
3-{(E)-[(5Z)-3-Methoxy-5-(2H-pyrrol-2-ylidene)-1,5-dihydro-2H-pyrrol-2-ylidene]methyl}-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
Cc1c2c(c([nH]1)/C=c/3\c(c/c(=C/4\C=CC=N4)/[nH]3)OC)C(CCC2)C
InChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,22-23H,4,6-7H2,1-3H3/b16-15-,17-10+
OCCNYGGVVVZDTB-HZYVTAJCSA-N
CSID:4944183, http://www.chemspider.com/Chemical-Structure.4944183.html (accessed 14:40, May 21, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.06 (Adapted Stein & Brown method) Melting Pt (deg C): 197.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-009 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 0.4634 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.096 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 : 2.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.419E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -8.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5650 Biowin2 (Non-Linear Model) : 0.1049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2801 (weeks-months) Biowin4 (Primary Survey Model) : 3.2119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1559 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4726 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): 2.32E-005 Pa (1.74E-007 mm Hg) Log Koa (Koawin est ): 13.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 22.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 523.6756 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.706 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): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.067E+005 Log Koc: 5.315 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 = 3.174 (BCF = 1494) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 2.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.709E+007 hours (1.545E+006 days) Half-Life from Model Lake : 4.046E+008 hours (1.686E+007 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00113 0.25 1000 Water 8.46 900 1000 Soil 70.9 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 2.1e+003 hr
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