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N-(3-Isopropoxypropyl)-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine
Cc1c2c(c3c4c(c(ncn4)NCCCOC(C)C)oc3n1)CC(OC2)(C)C
InChI=1S/C21H28N4O3/c1-12(2)26-8-6-7-22-19-18-17(23-11-24-19)16-14-9-21(4,5)27-10-15(14)13(3)25-20(16)28-18/h11-12H,6-10H2,1-5H3,(H,22,23,24)
WPOOTNOHHCDHAQ-UHFFFAOYSA-N
CSID:1435059, http://www.chemspider.com/Chemical-Structure.1435059.html (accessed 12:16, Apr 29, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.09 (Adapted Stein & Brown method) Melting Pt (deg C): 213.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-010 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.106 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 204.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4386 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8354 (months ) Biowin4 (Primary Survey Model) : 2.8747 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4813 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2930 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): 3.24E-006 Pa (2.43E-008 mm Hg) Log Koa (Koawin est ): 19.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.926 Octanol/air (Koa) model: 5.27E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.4723 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.278E+004 Log Koc: 4.107 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 = 2.407 (BCF = 255.5) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.184E+013 hours (3.827E+012 days) Half-Life from Model Lake : 1.002E+015 hours (4.175E+013 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 3.04e-009 1.08 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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