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4-(2,5-Dimethoxyphenyl)-1-methyl-6-[2-(2-pyridinyl)ethyl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CN1C2=C(C(NC1=O)c3cc(ccc3OC)OC)C(=O)N(C2)CCc4ccccn4
InChI=1S/C22H24N4O4/c1-25-17-13-26(11-9-14-6-4-5-10-23-14)21(27)19(17)20(24-22(25)28)16-12-15(29-2)7-8-18(16)30-3/h4-8,10,12,20H,9,11,13H2,1-3H3,(H,24,28)
PRMHSFMCZCBSHM-UHFFFAOYSA-N
CSID:2791353, http://www.chemspider.com/Chemical-Structure.2791353.html (accessed 05:32, Apr 26, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.45 (Adapted Stein & Brown method) Melting Pt (deg C): 264.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-014 (Modified Grain method) Subcooled liquid VP: 3.7E-011 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): 4723 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1837.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.946E-018 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) : 0.9272 Biowin2 (Non-Linear Model) : 0.9656 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8371 (months ) Biowin4 (Primary Survey Model) : 3.5308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0430 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1759 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): 4.93E-009 Pa (3.7E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 608 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6306 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 5.102E+004 Log Koc: 4.708 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 = 0.255 (BCF = 1.799) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 9.95E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.19E+014 hours (4.957E+012 days) Half-Life from Model Lake : 1.298E+015 hours (5.408E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.37e-006 1.49 1000 Water 39.7 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.36e+003 hr
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