Try beta.chemspider
9-Anthrylmethyl 2,4,6-trimethylbenzoate
Cc1cc(c(c(c1)C)C(=O)OCc2c3ccccc3cc4c2cccc4)C
InChI=1S/C25H22O2/c1-16-12-17(2)24(18(3)13-16)25(26)27-15-23-21-10-6-4-8-19(21)14-20-9-5-7-11-22(20)23/h4-14H,15H2,1-3H3
QCHMSYKZDLHURP-UHFFFAOYSA-N
CSID:3603188, http://www.chemspider.com/Chemical-Structure.3603188.html (accessed 17:41, 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) = 7.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.62 (Adapted Stein & Brown method) Melting Pt (deg C): 205.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-010 (Modified Grain method) Subcooled liquid VP: 3.34E-008 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): 0.0001677 log Kow used: 7.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00027825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-008 atm-m3/mole Group Method: 1.38E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.146E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.53 (KowWin est) Log Kaw used: -5.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9170 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3315 (weeks-months) Biowin4 (Primary Survey Model) : 3.3597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1644 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): 4.45E-006 Pa (3.34E-008 mm Hg) Log Koa (Koawin est ): 13.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.674 Octanol/air (Koa) model: 5.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.5109 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.774E+006 Log Koc: 6.249 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.425E-002 L/mol-sec Kb Half-Life at pH 8: 124.848 days Kb Half-Life at pH 7: 3.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.084 (BCF = 1.213e+004) log Kow used: 7.53 (estimated) Volatilization from Water: Henry LC: 1.38E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.988E+005 hours (3.328E+004 days) Half-Life from Model Lake : 8.714E+006 hours (3.631E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0261 2.28 1000 Water 1.9 900 1000 Soil 31.2 1.8e+003 1000 Sediment 66.9 8.1e+003 0 Persistence Time: 3.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight