Try beta.chemspider
4-[5,5-Dimethyl-8-(4-methylphenyl)-5,6-dihydro-2-anthracenyl]benzoic acid
CC1=CC=C(C=C1)C2=CCC(C3=C2C=C4C=C(C=CC4=C3)C5=CC=C(C=C5)C(=O)O)(C)C
InChI=1S/C30H26O2/c1-19-4-6-21(7-5-19)26-14-15-30(2,3)28-18-24-13-12-23(16-25(24)17-27(26)28)20-8-10-22(11-9-20)29(31)32/h4-14,16-18H,15H2,1-3H3,(H,31,32)
IELZYFLWRMEIIC-UHFFFAOYSA-N
CSID:8302534, http://www.chemspider.com/Chemical-Structure.8302534.html (accessed 04:45, May 16, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.87 (Adapted Stein & Brown method) Melting Pt (deg C): 259.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-013 (Modified Grain method) Subcooled liquid VP: 7E-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): 5.402e-005 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7429e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.937E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5959 Biowin2 (Non-Linear Model) : 0.1600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0752 (months ) Biowin4 (Primary Survey Model) : 3.0297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0866 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1976 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): 9.33E-009 Pa (7E-011 mm Hg) Log Koa (Koawin est ): 17.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 321 Octanol/air (Koa) model: 1.89E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.8586 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.973 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 1.035E+007 Log Koc: 7.015 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 = 1.000 (BCF = 10) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.324E+007 hours (1.802E+006 days) Half-Life from Model Lake : 4.717E+008 hours (1.966E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00157 0.155 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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