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3-(Adamantan-1-yl)-5,6-diamino-8-(3-hydroxy-1-piperidinyl)-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
C1CC(CN(C1)c2c(c3c4c(nc(c3c(n2)N)N)N(C(=O)C4)C56CC7CC(C5)CC(C7)C6)C#N)O
InChI=1S/C26H31N7O2/c27-11-18-20-17-7-19(35)33(26-8-13-4-14(9-26)6-15(5-13)10-26)25(17)31-23(29)21(20)22(28)30-24(18)32-3-1-2-16(34)12-32/h13-16,34H,1-10,12H2,(H2,28,30)(H2,29,31)
KZXIXPOPZHAIFY-UHFFFAOYSA-N
CSID:3183363, http://www.chemspider.com/Chemical-Structure.3183363.html (accessed 19:48, May 9, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.26 (Adapted Stein & Brown method) Melting Pt (deg C): 320.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-021 (Modified Grain method) Subcooled liquid VP: 9.78E-018 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): 0.07696 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.741E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -27.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3959 Biowin2 (Non-Linear Model) : 0.0797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3643 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7074 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4786 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7279 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): 1.3E-015 Pa (9.78E-018 mm Hg) Log Koa (Koawin est ): 32.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+009 Octanol/air (Koa) model: 3.3E+019 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 = 254.3636 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 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 : 2.931E+005 Log Koc: 5.467 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 = 2.792 (BCF = 618.8) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 6.16E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.068E+026 hours (8.618E+024 days) Half-Life from Model Lake : 2.256E+027 hours (9.402E+025 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 2.29e-012 1.01 1000 Water 3.54 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.8 3.89e+004 0 Persistence Time: 8.62e+003 hr
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