Try beta.chemspider
2-(Phenoxymethyl)-5H-spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4,1'-cyclopentane]
c1ccc(cc1)OCc2nc3c4c(ncn3n2)-c5ccccc5CC46CCCC6
InChI=1S/C24H22N4O/c1-2-9-18(10-3-1)29-15-20-26-23-21-22(25-16-28(23)27-20)19-11-5-4-8-17(19)14-24(21)12-6-7-13-24/h1-5,8-11,16H,6-7,12-15H2
DDXRYFFNMVXGDU-UHFFFAOYSA-N
CSID:1043598, http://www.chemspider.com/Chemical-Structure.1043598.html (accessed 22:54, May 2, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.21 (Adapted Stein & Brown method) Melting Pt (deg C): 228.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.7E-009 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): 0.001578 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.686E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -10.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6962 Biowin2 (Non-Linear Model) : 0.6175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0309 (months ) Biowin4 (Primary Survey Model) : 3.1560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1132 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6654 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): 4.93E-007 Pa (3.7E-009 mm Hg) Log Koa (Koawin est ): 16.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08 Octanol/air (Koa) model: 9.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2458 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.277E+006 Log Koc: 6.631 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 = 4.066 (BCF = 1.165e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 1.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+009 hours (4.632E+007 days) Half-Life from Model Lake : 1.213E+010 hours (5.053E+008 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00091 6.54 1000 Water 2.01 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 50.4 1.3e+004 0 Persistence Time: 5.48e+003 hr
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