Try beta.chemspider
N-(3-Methoxypropyl)-2,2-dimethyl-5-propyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine
CCCc1c2c(c3c4c(c(ncn4)NCCCOC)oc3n1)CC(OC2)(C)C
InChI=1S/C21H28N4O3/c1-5-7-15-14-11-27-21(2,3)10-13(14)16-17-18(28-20(16)25-15)19(24-12-23-17)22-8-6-9-26-4/h12H,5-11H2,1-4H3,(H,22,23,24)
WBJPKHKKHNXLRM-UHFFFAOYSA-N
CSID:1429358, http://www.chemspider.com/Chemical-Structure.1429358.html (accessed 17:33, May 16, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.08 (Adapted Stein & Brown method) Melting Pt (deg C): 216.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.09176 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.84 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]: 8.049E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.402 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) : -0.4784 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8511 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): 2.16E-006 Pa (1.62E-008 mm Hg) Log Koa (Koawin est ): 19.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39 Octanol/air (Koa) model: 6.19E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1344 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.598E+004 Log Koc: 4.203 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 = 2.464 (BCF = 291.1) log Kow used: 4.11 (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: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 4.57e-009 1.15 1000 Water 8.35 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.95e+003 hr
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