Try beta.chemspider
5-[(2-Cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]-2,4-pyrimidinediamine
COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
HWJPWWYTGBZDEG-UHFFFAOYSA-N
CSID:184736, http://www.chemspider.com/Chemical-Structure.184736.html (accessed 08:43, May 13, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.47 (Adapted Stein & Brown method) Melting Pt (deg C): 220.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-011 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 7.485 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.352E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -12.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5617 Biowin2 (Non-Linear Model) : 0.8152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8969 (months ) Biowin4 (Primary Survey Model) : 3.2825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0336 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0345 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): 1.4E-006 Pa (1.05E-008 mm Hg) Log Koa (Koawin est ): 15.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14 Octanol/air (Koa) model: 2.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.6777 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.139 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.974E+004 Log Koc: 4.295 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 = 1.907 (BCF = 80.69) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 6.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.678E+011 hours (6.99E+009 days) Half-Life from Model Lake : 1.83E+012 hours (7.626E+010 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 3.95e-006 0.64 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.8e+003 hr
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