- Double-bond stereo
(13E)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,10-trien-5-one
C/C=C/1\C2Cc3c(ccc(=O)[nH]3)C1(CC(=C2)C)N
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
ZRJBHWIHUMBLCN-QDEBKDIKSA-N
CSID:4744649, http://www.chemspider.com/Chemical-Structure.4744649.html (accessed 16:34, Dec 3, 2023)
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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.91 (Adapted Stein & Brown method) Melting Pt (deg C): 176.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-006 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): 1255 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.667E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -9.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8122 Biowin2 (Non-Linear Model) : 0.8383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4218 (weeks-months) Biowin4 (Primary Survey Model) : 3.5934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2962 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5425 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 11.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.0359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.742 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.8558 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.636 Min Ozone Reaction: OVERALL Ozone Rate Constant = 55.658749 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 29.649 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.276E+004 Log Koc: 4.106 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 = 0.488 (BCF = 3.075) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.571E+008 hours (6.547E+006 days) Half-Life from Model Lake : 1.714E+009 hours (7.143E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 9.41e-005 0.329 1000 Water 32.1 900 1000 Soil 67.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight