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N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-{5-hydroxy-3-[(tetrahydro-2-furanylmethyl)disulfanyl]-2-penten-2-yl}formamide
Cc1ncc(c(n1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
JTLXCMOFVBXEKD-UHFFFAOYSA-N
CSID:3323, http://www.chemspider.com/Chemical-Structure.3323.html (accessed 07:29, Jun 5, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.64 (Adapted Stein & Brown method) Melting Pt (deg C): 247.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-014 (Modified Grain method) MP (exp database): 132 dec deg C Subcooled liquid VP: 9.88E-013 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): 204.7 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.142E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -21.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4003 Biowin2 (Non-Linear Model) : 0.0266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2057 (months ) Biowin4 (Primary Survey Model) : 3.4210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1277 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9308 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): 1.32E-010 Pa (9.88E-013 mm Hg) Log Koa (Koawin est ): 22.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 6.7E+009 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 = 349.7975 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.016 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 20.89 Log Koc: 1.320 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 = -0.283 (BCF = 0.5217) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 2.2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.313E+019 hours (2.214E+018 days) Half-Life from Model Lake : 5.796E+020 hours (2.415E+019 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.44e-011 0.613 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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