Try beta.chemspider
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2,3-dimethylphenoxy)-N-isobutylacetamide
O=C(N(C\1=C(/N)N(C(=O)NC/1=O)CCCC)CC(C)C)COc2cccc(c2C)C
InChI=1S/C22H32N4O4/c1-6-7-11-25-20(23)19(21(28)24-22(25)29)26(12-14(2)3)18(27)13-30-17-10-8-9-15(4)16(17)5/h8-10,14H,6-7,11-13,23H2,1-5H3,(H,24,28,29)
ACEQYEAMGIGYFO-UHFFFAOYSA-N
CSID:7214172, http://www.chemspider.com/Chemical-Structure.7214172.html (accessed 08:44, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.06 (Adapted Stein & Brown method) Melting Pt (deg C): 296.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-016 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 4.24 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.729 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 : 8.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.445E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -14.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2629 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3395 (weeks-months) Biowin4 (Primary Survey Model) : 3.7046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1333 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9987 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): 8.07E-011 Pa (6.05E-013 mm Hg) Log Koa (Koawin est ): 17.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72E+004 Octanol/air (Koa) model: 1.26E+005 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 = 134.5490 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.954 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 : 1.883E+004 Log Koc: 4.275 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 = 1.785 (BCF = 60.94) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 8.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+013 hours (6.169E+011 days) Half-Life from Model Lake : 1.615E+014 hours (6.73E+012 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.00192 1.89 1000 Water 12.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.472 8.1e+003 0 Persistence Time: 1.78e+003 hr
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