Try beta.chemspider
5,6-Dichloro-2-(4-hydroxyphenyl)-1H-isoindole-1,3(2H)-dione
c1cc(ccc1N2C(=O)c3cc(c(cc3C2=O)Cl)Cl)O
InChI=1S/C14H7Cl2NO3/c15-11-5-9-10(6-12(11)16)14(20)17(13(9)19)7-1-3-8(18)4-2-7/h1-6,18H
GXOQDSBFIKDKMF-UHFFFAOYSA-N
CSID:602490, http://www.chemspider.com/Chemical-Structure.602490.html (accessed 16:16, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.63 (Adapted Stein & Brown method) Melting Pt (deg C): 220.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 1.24E-009 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): 43.32 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.546E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -9.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3518 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1614 (months ) Biowin4 (Primary Survey Model) : 3.1122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0786 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4603 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 12.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7280 E-12 cm3/molecule-sec Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 309.3 Log Koc: 2.490 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 = 1.468 (BCF = 29.4) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.414E+008 hours (1.423E+007 days) Half-Life from Model Lake : 3.725E+009 hours (1.552E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0152 14.5 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight