Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-chlorobenzyl)-5-(2-methyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CC(C)(C)c1nc(c2c(n1)n(nn2)Cc3ccccc3Cl)NCc4ccc5c(c4)OCO5
InChI=1S/C23H23ClN6O2/c1-23(2,3)22-26-20(25-11-14-8-9-17-18(10-14)32-13-31-17)19-21(27-22)30(29-28-19)12-15-6-4-5-7-16(15)24/h4-10H,11-13H2,1-3H3,(H,25,26,27)
YORCDFRKRXYABZ-UHFFFAOYSA-N
CSID:2479272, http://www.chemspider.com/Chemical-Structure.2479272.html (accessed 13:52, May 21, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.55 (Adapted Stein & Brown method) Melting Pt (deg C): 249.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-013 (Modified Grain method) Subcooled liquid VP: 2.67E-010 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): 0.2723 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 191.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -12.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7620 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6317 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7505 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6442 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6351 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): 3.56E-008 Pa (2.67E-010 mm Hg) Log Koa (Koawin est ): 17.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.3 Octanol/air (Koa) model: 4.6E+004 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 = 295.3018 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.079 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 9.266E+004 Log Koc: 4.967 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 = 2.665 (BCF = 462.6) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 3.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.063E+011 hours (1.693E+010 days) Half-Life from Model Lake : 4.432E+012 hours (1.847E+011 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 2.76e-005 0.666 1000 Water 3.71 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.11 3.89e+004 0 Persistence Time: 8.41e+003 hr
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