Try beta.chemspider
2,2'-[(2,2,5-Trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diethanol
Cc1c2c(c3c4c(c(ncn4)N(CCO)CCO)oc3n1)CC(OC2)(C)C
InChI=1S/C19H24N4O4/c1-11-13-9-26-19(2,3)8-12(13)14-15-16(27-18(14)22-11)17(21-10-20-15)23(4-6-24)5-7-25/h10,24-25H,4-9H2,1-3H3
GWRYWDLPHVJFKI-UHFFFAOYSA-N
CSID:1493679, http://www.chemspider.com/Chemical-Structure.1493679.html (accessed 19:23, Apr 24, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.31 (Adapted Stein & Brown method) Melting Pt (deg C): 236.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-015 (Modified Grain method) Subcooled liquid VP: 1.47E-012 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): 8.111 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.706E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -18.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2605 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0708 (months ) Biowin4 (Primary Survey Model) : 2.9811 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0475 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2162 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): 1.96E-010 Pa (1.47E-012 mm Hg) Log Koa (Koawin est ): 20.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+004 Octanol/air (Koa) model: 3.01E+007 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 = 239.7442 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 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 : 98.1 Log Koc: 1.992 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 = 0.126 (BCF = 1.336) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.66E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.807E+016 hours (2.836E+015 days) Half-Life from Model Lake : 7.425E+017 hours (3.094E+016 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.18e-007 1.07 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight