Try beta.chemspider
6-(4-Methoxybenzyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
Cn1c2c(c(=O)n(c1=O)C)CN(CN2)Cc3ccc(cc3)OC
InChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
XKXRIVGVOQELNQ-UHFFFAOYSA-N
CSID:662549, http://www.chemspider.com/Chemical-Structure.662549.html (accessed 15:56, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.00 (Adapted Stein & Brown method) Melting Pt (deg C): 220.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-008 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): 362.4 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12253 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.020E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6774 Biowin2 (Non-Linear Model) : 0.4138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2116 (months ) Biowin4 (Primary Survey Model) : 3.2237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0675 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7513 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.1576 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.401 Min 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1080 Log Koc: 3.033 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: 0.15 (estimated) Volatilization from Water: Henry LC: 1.02E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.021E+010 hours (4.254E+008 days) Half-Life from Model Lake : 1.114E+011 hours (4.641E+009 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 0.000141 0.911 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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