Try beta.chemspider
1-[(4-{5-[4-(Pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoyl)oxy]-1H-benzotriazole
O=C(On2nnc1ccccc12)c5ccc(c3noc(c3)c4ccc(OCCCCC)cc4)cc5
InChI=1S/C27H24N4O4/c1-2-3-6-17-33-22-15-13-20(14-16-22)26-18-24(29-34-26)19-9-11-21(12-10-19)27(32)35-31-25-8-5-4-7-23(25)28-30-31/h4-5,7-16,18H,2-3,6,17H2,1H3
OVGDHNCIEZTWJS-UHFFFAOYSA-N
CSID:8703669, http://www.chemspider.com/Chemical-Structure.8703669.html (accessed 14:40, May 19, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.72 (Adapted Stein & Brown method) Melting Pt (deg C): 274.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-011 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): 0.02589 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013679 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]: 4.334E-013 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) : 0.7648 Biowin2 (Non-Linear Model) : 0.6101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4040 (weeks-months) Biowin4 (Primary Survey Model) : 3.5180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1816 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5198 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6720 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.116 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 : 8.51E+007 Log Koc: 7.930 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.888E-001 L/mol-sec Kb Half-Life at pH 8: 20.634 days Kb Half-Life at pH 7: 206.339 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.486 (BCF = 3063) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 4.33E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.924E+009 hours (1.218E+008 days) Half-Life from Model Lake : 3.19E+010 hours (1.329E+009 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.0688 4.23 1000 Water 7.07 900 1000 Soil 52.6 1.8e+003 1000 Sediment 40.3 8.1e+003 0 Persistence Time: 2.04e+003 hr
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