Try beta.chemspider
- 2 of 2 defined stereocentres
N-(2,4-Dichlorophenyl)-3-[(3aR,7aR)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzamide
c1cc(cc(c1)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(=O)Nc4ccc(cc4Cl)Cl
InChI=1S/C21H16Cl2N2O3/c22-13-8-9-18(17(23)11-13)24-19(26)12-4-3-5-14(10-12)25-20(27)15-6-1-2-7-16(15)21(25)28/h1-5,8-11,15-16H,6-7H2,(H,24,26)/t15-,16-/m1/s1
PADIRUXHBCODMK-HZPDHXFCSA-N
CSID:960328, http://www.chemspider.com/Chemical-Structure.960328.html (accessed 23:57, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.58 (Adapted Stein & Brown method) Melting Pt (deg C): 288.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-015 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 11.28 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0073663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.543E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -12.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3952 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8140 (months ) Biowin4 (Primary Survey Model) : 3.1233 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2501 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5125 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): 2.21E-010 Pa (1.66E-012 mm Hg) Log Koa (Koawin est ): 14.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+004 Octanol/air (Koa) model: 168 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 = 78.9112 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 1.503E+004 Log Koc: 4.177 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 = 1.409 (BCF = 25.64) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.087E+010 hours (2.536E+009 days) Half-Life from Model Lake : 6.641E+011 hours (2.767E+010 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.0238 0.966 1000 Water 16.6 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 1.61e+003 hr
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