Try beta.chemspider
5,5'-[(4-Methoxyphenyl)methylene]bis(6-amino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione)
Cn1c(c(c(=O)n(c1=O)C)C(c2ccc(cc2)OC)c3c(n(c(=O)n(c3=O)C)C)N)N
InChI=1S/C20H24N6O5/c1-23-15(21)13(17(27)25(3)19(23)29)12(10-6-8-11(31-5)9-7-10)14-16(22)24(2)20(30)26(4)18(14)28/h6-9,12H,21-22H2,1-5H3
LVZPHCJNNJVBIE-UHFFFAOYSA-N
CSID:2117562, http://www.chemspider.com/Chemical-Structure.2117562.html (accessed 02:31, May 21, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.81 (Adapted Stein & Brown method) Melting Pt (deg C): 314.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-017 (Modified Grain method) Subcooled liquid VP: 5.55E-014 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): 289.3 log Kow used: -0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 507.55 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 : 8.12E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.060E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -23.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0378 Biowin2 (Non-Linear Model) : 0.8776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1683 (months ) Biowin4 (Primary Survey Model) : 3.3247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2755 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5077 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): 7.4E-012 Pa (5.55E-014 mm Hg) Log Koa (Koawin est ): 22.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+005 Octanol/air (Koa) model: 2.13E+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 = 104.5974 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 1248 Log Koc: 3.096 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: -0.54 (estimated) Volatilization from Water: Henry LC: 8.12E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+022 hours (6.219E+020 days) Half-Life from Model Lake : 1.628E+023 hours (6.784E+021 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 3.76e-011 2.04 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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight