Try beta.chemspider
2-({[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CCCn1c(c(c(=O)n(c1=O)CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)N4CCCCC4)N
InChI=1S/C22H30N6O4S/c1-2-9-27-18(23)17(26-10-4-3-5-11-26)21(31)28(22(27)32)12-15(29)25-20-16(19(24)30)13-7-6-8-14(13)33-20/h2-12,23H2,1H3,(H2,24,30)(H,25,29)
ZZKLTJNVILBZHF-UHFFFAOYSA-N
CSID:10985163, http://www.chemspider.com/Chemical-Structure.10985163.html (accessed 04:07, May 8, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.75 (Adapted Stein & Brown method) Melting Pt (deg C): 348.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-019 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 227.6 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16337 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 : 2.02E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -23.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9447 Biowin2 (Non-Linear Model) : 0.7506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7345 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2700 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1607 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): 7.32E-014 Pa (5.49E-016 mm Hg) Log Koa (Koawin est ): 23.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E+007 Octanol/air (Koa) model: 1.75E+011 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 = 136.1964 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 3159 Log Koc: 3.499 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 2.02E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.321E+021 hours (2.634E+020 days) Half-Life from Model Lake : 6.896E+022 hours (2.873E+021 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.71e-009 1.86 1000 Water 49.7 4.32e+003 1000 Soil 50.2 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.62e+003 hr
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