Try beta.chemspider
2-Bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
GHDKYBCUDPSXGJ-UHFFFAOYSA-N
CSID:3571981, http://www.chemspider.com/Chemical-Structure.3571981.html (accessed 10:11, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.77 (Adapted Stein & Brown method) Melting Pt (deg C): 250.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-013 (Modified Grain method) Subcooled liquid VP: 2.2E-010 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): 8.917 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1557.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.098E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -13.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7303 Biowin2 (Non-Linear Model) : 0.4001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9879 (months ) Biowin4 (Primary Survey Model) : 2.9808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3678 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0301 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 15.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 1.75E+003 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 = 18.4876 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.943 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 : 8.596E+004 Log Koc: 4.934 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 = 1.069 (BCF = 11.73) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 6.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.817E+012 hours (7.571E+010 days) Half-Life from Model Lake : 1.982E+013 hours (8.259E+011 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 2.91e-005 13.9 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.19e+003 hr
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