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7-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(4-methylphenyl)(phenyl)methyl]heptanamide
Cc1ccc(cc1)C(c2ccccc2)NC(=O)CCCCCCN3C(=O)c4ccccc4C3=O
InChI=1S/C29H30N2O3/c1-21-16-18-23(19-17-21)27(22-11-5-4-6-12-22)30-26(32)15-7-2-3-10-20-31-28(33)24-13-8-9-14-25(24)29(31)34/h4-6,8-9,11-14,16-19,27H,2-3,7,10,15,20H2,1H3,(H,30,32)
CLSQTZCQEBXZOQ-UHFFFAOYSA-N
CSID:3516134, http://www.chemspider.com/Chemical-Structure.3516134.html (accessed 19:10, May 26, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.23 (Adapted Stein & Brown method) Melting Pt (deg C): 316.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-017 (Modified Grain method) Subcooled liquid VP: 4.22E-014 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): 0.005528 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.413E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -14.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9240 Biowin2 (Non-Linear Model) : 0.8350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0876 (months ) Biowin4 (Primary Survey Model) : 3.3337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0785 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9369 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): 5.63E-012 Pa (4.22E-014 mm Hg) Log Koa (Koawin est ): 20.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E+005 Octanol/air (Koa) model: 5.78E+007 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 = 54.3819 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.360 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 : 9.104E+005 Log Koc: 5.959 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 = 4.170 (BCF = 1.48e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 2.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.623E+012 hours (2.343E+011 days) Half-Life from Model Lake : 6.134E+013 hours (2.556E+012 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0166 4.72 1000 Water 1.93 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 5.08e+003 hr
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