Try beta.chemspider
2-({[4-(Benzyloxy)phenyl]amino}methyl)-5-bromo-1H-isoindole-1,3(2H)-dione
c1ccc(cc1)COc2ccc(cc2)NCN3C(=O)c4ccc(cc4C3=O)Br
InChI=1S/C22H17BrN2O3/c23-16-6-11-19-20(12-16)22(27)25(21(19)26)14-24-17-7-9-18(10-8-17)28-13-15-4-2-1-3-5-15/h1-12,24H,13-14H2
GUGYPBUGIUBMBK-UHFFFAOYSA-N
CSID:2109331, http://www.chemspider.com/Chemical-Structure.2109331.html (accessed 02:22, Apr 24, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.21 (Adapted Stein & Brown method) Melting Pt (deg C): 266.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-014 (Modified Grain method) Subcooled liquid VP: 2.78E-011 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): 0.1004 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.525E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -10.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4553 Biowin2 (Non-Linear Model) : 0.0607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9257 (months ) Biowin4 (Primary Survey Model) : 3.0369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2922 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1720 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): 3.71E-009 Pa (2.78E-011 mm Hg) Log Koa (Koawin est ): 15.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 809 Octanol/air (Koa) model: 748 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 = 98.5270 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 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 : 6220 Log Koc: 3.794 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 = 3.133 (BCF = 1360) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 7.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.596E+009 hours (6.651E+007 days) Half-Life from Model Lake : 1.741E+010 hours (7.256E+008 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0376 2.61 1000 Water 8.18 1.44e+003 1000 Soil 67.9 2.88e+003 1000 Sediment 23.9 1.3e+004 0 Persistence Time: 2.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight