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N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-cyclopentyl-2-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CCCCn1c(c(c(=O)[nH]c1=O)N(C2CCCC2)C(=O)CSc3nnnn3c4ccc(cc4)C)N
InChI=1S/C23H30N8O3S/c1-3-4-13-29-20(24)19(21(33)25-22(29)34)30(16-7-5-6-8-16)18(32)14-35-23-26-27-28-31(23)17-11-9-15(2)10-12-17/h9-12,16H,3-8,13-14,24H2,1-2H3,(H,25,33,34)
STZZEHTYMUTFSM-UHFFFAOYSA-N
CSID:10929804, http://www.chemspider.com/Chemical-Structure.10929804.html (accessed 04:55, May 20, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 809.57 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-020 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 7.797 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322.58 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 : 1.23E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.928E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -22.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0373 Biowin2 (Non-Linear Model) : 0.8957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2910 (weeks-months) Biowin4 (Primary Survey Model) : 3.5776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2475 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0419 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): 2.39E-014 Pa (1.79E-016 mm Hg) Log Koa (Koawin est ): 24.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+008 Octanol/air (Koa) model: 9.98E+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 = 75.4712 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.701 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 : 4.72E+005 Log Koc: 5.674 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 = 1.078 (BCF = 11.97) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.23E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+021 hours (4.429E+019 days) Half-Life from Model Lake : 1.16E+022 hours (4.831E+020 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 1.69e-007 3.33 1000 Water 18.2 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.57e+003 hr
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