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1-Methyl-3-pentyl-9-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CCCCCn1c(=O)c2c(nc3n2CCCN3c4ccc(cc4)Oc5ccccc5)n(c1=O)C
InChI=1S/C26H29N5O3/c1-3-4-8-16-31-24(32)22-23(28(2)26(31)33)27-25-29(17-9-18-30(22)25)19-12-14-21(15-13-19)34-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3
YCMHCVVEYUSVLZ-UHFFFAOYSA-N
CSID:3722204, http://www.chemspider.com/Chemical-Structure.3722204.html (accessed 17:57, Jun 17, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.79 (Adapted Stein & Brown method) Melting Pt (deg C): 306.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-016 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.001473 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.598E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -12.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6919 Biowin2 (Non-Linear Model) : 0.5377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1911 (months ) Biowin4 (Primary Survey Model) : 3.2478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2130 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4344 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): 2.12E-011 Pa (1.59E-013 mm Hg) Log Koa (Koawin est ): 19.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+005 Octanol/air (Koa) model: 9.64E+006 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 = 211.1310 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.624E+004 Log Koc: 4.559 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 = 4.660 (BCF = 4.571e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 5.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.21E+011 hours (9.207E+009 days) Half-Life from Model Lake : 2.411E+012 hours (1.004E+011 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0111 1.22 1000 Water 1.56 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.69e+003 hr
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