Try beta.chemspider
N-(3-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
O=C1\C=C(/N(C(=O)N1C)C)CNC(=O)CCNC(=O)c2ccc3OCOc3c2
InChI=1S/C18H20N4O6/c1-21-12(8-16(24)22(2)18(21)26)9-20-15(23)5-6-19-17(25)11-3-4-13-14(7-11)28-10-27-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,23)
OKCNZAKGCGUTAR-UHFFFAOYSA-N
CSID:6339042, http://www.chemspider.com/Chemical-Structure.6339042.html (accessed 00:48, Jul 27, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.15 (Adapted Stein & Brown method) Melting Pt (deg C): 308.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 474.5 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.713E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -24.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2468 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1162 (months ) Biowin4 (Primary Survey Model) : 3.8525 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4001 Biowin6 (MITI Non-Linear Model): 0.0898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5046 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 23.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 8.55E+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 = 71.1343 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 101 Log Koc: 2.004 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: -0.50 (estimated) Volatilization from Water: Henry LC: 2.22E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.197E+022 hours (2.166E+021 days) Half-Life from Model Lake : 5.67E+023 hours (2.362E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.52e-012 3.14 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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