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- Double-bond stereo
2-{3-[(E)-(1-Cyclohexyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-indol-1-yl}-N-(2-methoxyethyl)acetamide
COCCNC(=O)Cn1cc(c2c1cccc2)/C=C/3\C(=O)NC(=O)N(C3=O)C4CCCCC4
InChI=1S/C24H28N4O5/c1-33-12-11-25-21(29)15-27-14-16(18-9-5-6-10-20(18)27)13-19-22(30)26-24(32)28(23(19)31)17-7-3-2-4-8-17/h5-6,9-10,13-14,17H,2-4,7-8,11-12,15H2,1H3,(H,25,29)(H,26,30,32)/b19-13+
CKTAOFKRWUQGPT-CPNJWEJPSA-N
CSID:4667080, http://www.chemspider.com/Chemical-Structure.4667080.html (accessed 21:33, Apr 27, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 838.27 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-021 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 7.131 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.726E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -23.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3949 Biowin2 (Non-Linear Model) : 0.0154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1363 (months ) Biowin4 (Primary Survey Model) : 3.3906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1990 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1019 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): 3.87E-015 Pa (2.9E-017 mm Hg) Log Koa (Koawin est ): 25.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+008 Octanol/air (Koa) model: 2.41E+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 = 203.9690 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.347E+004 Log Koc: 4.371 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 = 1.378 (BCF = 23.85) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.25E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.964E+021 hours (4.152E+020 days) Half-Life from Model Lake : 1.087E+023 hours (4.529E+021 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 6.6e-008 1.15 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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