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- Double-bond stereo
(2E)-2-Cyano-3-(9-ethyl-9H-carbazol-3-yl)acrylamide
CCn1c2ccccc2c3c1ccc(c3)/C=C(\C#N)/C(=O)N
InChI=1S/C18H15N3O/c1-2-21-16-6-4-3-5-14(16)15-10-12(7-8-17(15)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)/b13-9+
LHFRPYQQQAPBGD-UKTHLTGXSA-N
CSID:661063, http://www.chemspider.com/Chemical-Structure.661063.html (accessed 08:09, May 13, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.93 (Adapted Stein & Brown method) Melting Pt (deg C): 220.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-011 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 0.6545 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -13.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9217 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1684 (months ) Biowin4 (Primary Survey Model) : 3.2825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0783 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6018 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): 1.28E-006 Pa (9.63E-009 mm Hg) Log Koa (Koawin est ): 16.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: 1.63E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.7199 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7116 Log Koc: 3.852 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 = 1.969 (BCF = 93.11) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.137E+011 hours (3.807E+010 days) Half-Life from Model Lake : 9.967E+012 hours (4.153E+011 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 7.12e-007 1.18 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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