Try beta.chemspider
4-[(Cyclohexylcarbonyl)amino]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide
c1ccc2c(c1)C(=O)N(C2=O)NC(=O)c3ccc(cc3)NC(=O)C4CCCCC4
InChI=1S/C22H21N3O4/c26-19(14-6-2-1-3-7-14)23-16-12-10-15(11-13-16)20(27)24-25-21(28)17-8-4-5-9-18(17)22(25)29/h4-5,8-14H,1-3,6-7H2,(H,23,26)(H,24,27)
LYOUCOBWTQPKMP-UHFFFAOYSA-N
CSID:3046014, http://www.chemspider.com/Chemical-Structure.3046014.html (accessed 21:41, Jun 15, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.87 (Adapted Stein & Brown method) Melting Pt (deg C): 322.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-018 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 3.574 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -17.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7713 Biowin2 (Non-Linear Model) : 0.5354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2800 (weeks-months) Biowin4 (Primary Survey Model) : 3.4884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5219 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0558 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): 2.57E-012 Pa (1.93E-014 mm Hg) Log Koa (Koawin est ): 21.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+006 Octanol/air (Koa) model: 3.33E+008 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 = 47.9692 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.676 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 : 1.263E+004 Log Koc: 4.101 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 = 1.992 (BCF = 98.21) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 5.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.029E+016 hours (8.453E+014 days) Half-Life from Model Lake : 2.213E+017 hours (9.221E+015 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 5.12e-005 5.35 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight