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5-(2-Amino-1-hydroxyethyl)-1,3-dibromo-2-{3-[(cyanocarbonyl)amino]propoxy}benzene
C1=C(C=C(C(=C1Br)OCCCNC(=O)C#N)Br)C(CN)O
InChI=1S/C13H15Br2N3O3/c14-9-4-8(11(19)6-16)5-10(15)13(9)21-3-1-2-18-12(20)7-17/h4-5,11,19H,1-3,6,16H2,(H,18,20)
BKBCHPBOYFBMRI-UHFFFAOYSA-N
CSID:8868807, http://www.chemspider.com/Chemical-Structure.8868807.html (accessed 21:53, Apr 25, 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) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.44 (Adapted Stein & Brown method) Melting Pt (deg C): 234.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-014 (Modified Grain method) Subcooled liquid VP: 6.47E-012 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): 121.1 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.624E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -17.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7709 Biowin2 (Non-Linear Model) : 0.1358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1229 (months ) Biowin4 (Primary Survey Model) : 3.1830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3870 Biowin6 (MITI Non-Linear Model): 0.0860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2703 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): 8.63E-010 Pa (6.47E-012 mm Hg) Log Koa (Koawin est ): 17.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+003 Octanol/air (Koa) model: 7.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.0003 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.99 Log Koc: 1.602 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 = 0.500 (BCF = 3.162) log Kow used: -0.36 (estimated) Volatilization from Water: Henry LC: 3.64E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.301E+016 hours (1.375E+015 days) Half-Life from Model Lake : 3.601E+017 hours (1.5E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.02e-008 4.08 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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