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N-(4-Chlorophenyl)-N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-2-thiophenecarboxamide
c1ccc2c(c1)C(=O)N(C2=O)CCCCN(c3ccc(cc3)Cl)C(=O)c4cccs4
InChI=1S/C23H19ClN2O3S/c24-16-9-11-17(12-10-16)25(23(29)20-8-5-15-30-20)13-3-4-14-26-21(27)18-6-1-2-7-19(18)22(26)28/h1-2,5-12,15H,3-4,13-14H2
HRTWQAKIKUJUNI-UHFFFAOYSA-N
CSID:1310686, http://www.chemspider.com/Chemical-Structure.1310686.html (accessed 00:14, Jul 6, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.72 (Adapted Stein & Brown method) Melting Pt (deg C): 290.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-015 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.07116 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -12.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5663 Biowin2 (Non-Linear Model) : 0.0725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9684 (months ) Biowin4 (Primary Survey Model) : 3.2546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1728 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0798 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): 1.72E-010 Pa (1.29E-012 mm Hg) Log Koa (Koawin est ): 17.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+004 Octanol/air (Koa) model: 1.15E+005 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 = 40.3084 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.184 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 : 8.689E+004 Log Koc: 4.939 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 = 3.259 (BCF = 1815) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 7.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.706E+011 hours (7.108E+009 days) Half-Life from Model Lake : 1.861E+012 hours (7.755E+010 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0269 6.37 1000 Water 6.12 1.44e+003 1000 Soil 68.6 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.27e+003 hr
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