Try beta.chemspider
1-{[(9H-Fluoren-9-ylmethoxy)carbonyl]oxy}-1H-benzotriazole
c1ccc2c(c1)-c3ccccc3C2COC(=O)On4c5ccccc5nn4
InChI=1S/C21H15N3O3/c25-21(27-24-20-12-6-5-11-19(20)22-23-24)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-12,18H,13H2
KNSPZTVPSAKHBN-UHFFFAOYSA-N
CSID:4405701, http://www.chemspider.com/Chemical-Structure.4405701.html (accessed 20:33, Jul 7, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.19 (Adapted Stein & Brown method) Melting Pt (deg C): 223.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-011 (Modified Grain method) Subcooled liquid VP: 7.07E-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): 0.5811 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.297E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6321 Biowin2 (Non-Linear Model) : 0.1841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3346 (weeks-months) Biowin4 (Primary Survey Model) : 3.2636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2128 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3645 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): 9.43E-007 Pa (7.07E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5178 E-12 cm3/molecule-sec Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.165E+006 Log Koc: 6.500 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 = 1.891 (BCF = 77.73) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 4.3E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.576E+007 hours (1.073E+006 days) Half-Life from Model Lake : 2.81E+008 hours (1.171E+007 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0505 20.5 1000 Water 12.3 900 1000 Soil 87 1.8e+003 1000 Sediment 0.641 8.1e+003 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight