Try beta.chemspider
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl (4-bromophenyl)acetate
c1cc(ccc1CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)Br
InChI=1S/C17H14BrNO5/c18-12-3-1-11(2-4-12)7-17(21)22-9-16(20)19-13-5-6-14-15(8-13)24-10-23-14/h1-6,8H,7,9-10H2,(H,19,20)
FUBVJRUNZZVZDL-UHFFFAOYSA-N
CSID:1817587, http://www.chemspider.com/Chemical-Structure.1817587.html (accessed 07:37, Apr 29, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.17 (Adapted Stein & Brown method) Melting Pt (deg C): 218.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 92.55 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3413.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.524E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -10.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1948 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1903 (months ) Biowin4 (Primary Survey Model) : 3.4747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2503 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8925 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 12.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.0418 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.09 Log Koc: 1.800 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.980E-001 L/mol-sec Kb Half-Life at pH 8: 16.110 days Kb Half-Life at pH 7: 161.095 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.714 (BCF = 5.172) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 2.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.343E+009 hours (1.809E+008 days) Half-Life from Model Lake : 4.738E+010 hours (1.974E+009 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000198 0.932 1000 Water 26.8 1.44e+003 1000 Soil 73.1 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight