Try beta.chemspider
Dimethyl pentacyclo[12.3.3.0~1,14~.0~2,7~.0~8,13~]icosa-2,4,6,8,10,12-hexaene-16,19-dicarboxylate
COC(=O)C1CC23CC(CC2(C1)c4ccccc4-c5c3cccc5)C(=O)OC
InChI=1S/C24H24O4/c1-27-21(25)15-11-23-13-16(22(26)28-2)14-24(23,12-15)20-10-6-4-8-18(20)17-7-3-5-9-19(17)23/h3-10,15-16H,11-14H2,1-2H3
PIIQAOKWQHROCH-UHFFFAOYSA-N
CSID:4411773, http://www.chemspider.com/Chemical-Structure.4411773.html (accessed 13:36, Jul 1, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.80 (Adapted Stein & Brown method) Melting Pt (deg C): 172.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-008 (Modified Grain method) Subcooled liquid VP: 5.26E-007 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): 0.006818 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: 1.12E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.141E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5488 Biowin2 (Non-Linear Model) : 0.9149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2234 (months ) Biowin4 (Primary Survey Model) : 3.4556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5853 Biowin6 (MITI Non-Linear Model): 0.2759 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8124 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): 7.01E-005 Pa (5.26E-007 mm Hg) Log Koa (Koawin est ): 12.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0428 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.607 Mackay model : 0.774 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3446 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.642E+005 Log Koc: 5.215 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.723 days Kb Half-Life at pH 7: 2.046 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.526 (BCF = 3360) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.12E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.014E+009 hours (4.226E+007 days) Half-Life from Model Lake : 1.106E+010 hours (4.61E+008 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 1.07e-005 19.2 1000 Water 4.09 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.28e+003 hr
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