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N-(Adamantan-1-ylcarbamoyl)-2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]acetamide
CC1(C(=O)N(C(=O)N1)CC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)c5ccc(cc5Cl)Cl
InChI=1S/C23H26Cl2N4O4/c1-22(16-3-2-15(24)7-17(16)25)19(31)29(21(33)28-22)11-18(30)26-20(32)27-23-8-12-4-13(9-23)6-14(5-12)10-23/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,28,33)(H2,26,27,30,32)
HJIUNWQVHBGXOV-UHFFFAOYSA-N
CSID:3991122, http://www.chemspider.com/Chemical-Structure.3991122.html (accessed 04:55, May 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 784.83 (Adapted Stein & Brown method) Melting Pt (deg C): 345.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-019 (Modified Grain method) Subcooled liquid VP: 8.49E-016 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): 0.05812 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5885e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -18.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2200 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2714 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4983 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3780 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5785 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): 1.13E-013 Pa (8.49E-016 mm Hg) Log Koa (Koawin est ): 23.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E+007 Octanol/air (Koa) model: 4.61E+010 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 = 27.8685 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.606 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 : 2.306E+004 Log Koc: 4.363 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 = 3.026 (BCF = 1063) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 9.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443E+017 hours (6.014E+015 days) Half-Life from Model Lake : 1.575E+018 hours (6.561E+016 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 4.35e-005 9.21 1000 Water 3.16 4.32e+003 1000 Soil 86.2 8.64e+003 1000 Sediment 10.7 3.89e+004 0 Persistence Time: 9.11e+003 hr
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