Try beta.chemspider
1-[2-(2,6-Dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-octylurea
O=C3NC(=O)CCC3N1C(=O)c2c(C1=O)cccc2NC(=O)NCCCCCCCC
InChI=1S/C22H28N4O5/c1-2-3-4-5-6-7-13-23-22(31)24-15-10-8-9-14-18(15)21(30)26(20(14)29)16-11-12-17(27)25-19(16)28/h8-10,16H,2-7,11-13H2,1H3,(H2,23,24,31)(H,25,27,28)
LRECOVZALRXLKA-UHFFFAOYSA-N
CSID:8378323, http://www.chemspider.com/Chemical-Structure.8378323.html (accessed 20:34, Apr 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 833.54 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-021 (Modified Grain method) Subcooled liquid VP: 3.92E-017 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): 18.92 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.277E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -23.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6520 Biowin2 (Non-Linear Model) : 0.2258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5506 (weeks-months) Biowin4 (Primary Survey Model) : 3.4986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1397 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1338 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): 5.23E-015 Pa (3.92E-017 mm Hg) Log Koa (Koawin est ): 26.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E+008 Octanol/air (Koa) model: 2.96E+013 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 = 73.3876 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.749 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 : 393 Log Koc: 2.594 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 = 1.132 (BCF = 13.55) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.86E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.494E+022 hours (1.039E+021 days) Half-Life from Model Lake : 2.72E+023 hours (1.134E+022 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 2.99e-008 3.5 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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