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3-Amino-1-(4-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
c1ccc2c(c1)ccc3c2C(C(=C(O3)N)C#N)c4ccc(cc4)Br
InChI=1S/C20H13BrN2O/c21-14-8-5-13(6-9-14)18-16(11-22)20(23)24-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-10,18H,23H2
DODLEFJRNDAAMA-UHFFFAOYSA-N
CSID:2652284, http://www.chemspider.com/Chemical-Structure.2652284.html (accessed 11:17, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.29 (Adapted Stein & Brown method) Melting Pt (deg C): 218.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-008 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): 18.49 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.899E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -8.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1050 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0386 (months ) Biowin4 (Primary Survey Model) : 3.1366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1292 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1557 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 12.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 0.701 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7030 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.225E+005 Log Koc: 5.347 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 = 2.097 (BCF = 125.1) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.116E+007 hours (1.298E+006 days) Half-Life from Model Lake : 3.399E+008 hours (1.416E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0127 1.71 1000 Water 10.3 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.23 1.3e+004 0 Persistence Time: 2.38e+003 hr
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