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3-(Adamantan-1-ylamino)-1-[4-(dimethylamino)phenyl]-2,5-pyrrolidinedione
CN(C)c1ccc(cc1)N2C(=O)CC(C2=O)NC34CC5CC(C3)CC(C5)C4
InChI=1S/C22H29N3O2/c1-24(2)17-3-5-18(6-4-17)25-20(26)10-19(21(25)27)23-22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19,23H,7-13H2,1-2H3
PBJXEXFOESKBCA-UHFFFAOYSA-N
CSID:2246483, http://www.chemspider.com/Chemical-Structure.2246483.html (accessed 09:08, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.94 (Adapted Stein & Brown method) Melting Pt (deg C): 236.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-009 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): 22.87 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3372 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9446 (months ) Biowin4 (Primary Survey Model) : 2.9194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1435 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6189 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 12.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 0.306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.8251 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.539 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7950 Log Koc: 3.900 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 = 1.398 (BCF = 24.99) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.09E+008 hours (4.54E+006 days) Half-Life from Model Lake : 1.189E+009 hours (4.953E+007 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 0.0179 0.818 1000 Water 16.3 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.217 1.3e+004 0 Persistence Time: 1.68e+003 hr
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