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2-Amino-4-(4-bromophenyl)-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
c1cc(ccc1C2C3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)Br
InChI=1S/C19H15BrN4/c20-13-7-5-12(6-8-13)17-15-4-2-1-3-14(15)16(9-21)18(24)19(17,10-22)11-23/h3,5-8,15,17H,1-2,4,24H2
GUSVBKUKGORYQU-UHFFFAOYSA-N
CSID:3181554, http://www.chemspider.com/Chemical-Structure.3181554.html (accessed 11:58, Jul 12, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.26 (Adapted Stein & Brown method) Melting Pt (deg C): 230.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 4.246 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 461.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.268E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -13.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4022 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7728 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1674 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1781 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): 4.12E-007 Pa (3.09E-009 mm Hg) Log Koa (Koawin est ): 18.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28 Octanol/air (Koa) model: 3.89E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0020 E-12 cm3/molecule-sec Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.711125 E-17 cm3/molecule-sec Half-Life = 0.670 Days (at 7E11 mol/cm3) Half-Life = 16.074 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.645E+005 Log Koc: 5.937 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 = 2.662 (BCF = 459.3) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 3.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.15E+012 hours (1.312E+011 days) Half-Life from Model Lake : 3.436E+013 hours (1.432E+012 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 2.57e-007 6.27 1000 Water 3.7 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.1 3.89e+004 0 Persistence Time: 8.44e+003 hr
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