Try beta.chemspider
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-N-propylpropanamide
CCCCn1c(c(c(=O)[nH]c1=O)N(CCC)C(=O)CCn2cnc3c(c2=O)c(c(s3)C)C)N
InChI=1S/C22H30N6O4S/c1-5-7-10-28-18(23)17(19(30)25-22(28)32)27(9-6-2)15(29)8-11-26-12-24-20-16(21(26)31)13(3)14(4)33-20/h12H,5-11,23H2,1-4H3,(H,25,30,32)
GFXUGKXGTSPXMI-UHFFFAOYSA-N
CSID:11794048, http://www.chemspider.com/Chemical-Structure.11794048.html (accessed 01:48, Apr 24, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.43 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-020 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 26.2 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 705.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.390E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -21.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3135 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2151 (months ) Biowin4 (Primary Survey Model) : 3.7492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0289 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1214 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): 3.99E-014 Pa (2.99E-016 mm Hg) Log Koa (Koawin est ): 23.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+007 Octanol/air (Koa) model: 2.85E+010 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 = 116.3053 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 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 : 1.938E+004 Log Koc: 4.287 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 = 0.742 (BCF = 5.518) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.56E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.176E+019 hours (3.407E+018 days) Half-Life from Model Lake : 8.919E+020 hours (3.716E+019 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.14e-006 2.18 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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