Try beta.chemspider
2,3,9-Trimethyltetracyclo[14.2.2.2~4,7~.2~10,13~]tetracosa-1(18),4,6,10,12,16,19,21,23-nonaene
c14ccc(cc1)C(C)Cc2ccc(cc2)C(C)C(c3ccc(cc3)CC4)C
InChI=1S/C27H30/c1-19-18-24-10-16-27(17-11-24)21(3)20(2)26-14-8-23(9-15-26)5-4-22-6-12-25(19)13-7-22/h6-17,19-21H,4-5,18H2,1-3H3
BUNNRKKYABEGNC-UHFFFAOYSA-N
CSID:9849517, http://www.chemspider.com/Chemical-Structure.9849517.html (accessed 00:58, May 17, 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) = 9.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.66 (Adapted Stein & Brown method) Melting Pt (deg C): 174.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-009 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 2.256e-006 log Kow used: 9.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7031e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-005 atm-m3/mole Group Method: 2.68E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.857E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.72 (KowWin est) Log Kaw used: -2.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9068 Biowin2 (Non-Linear Model) : 0.8080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9666 (months ) Biowin4 (Primary Survey Model) : 2.9250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4391 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1573 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6361 BioHC Half-Life (days) : 432.6552 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.23E-005 Pa (3.17E-007 mm Hg) Log Koa (Koawin est ): 12.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.071 Octanol/air (Koa) model: 0.333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.719 Mackay model : 0.85 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5982 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.868E+007 Log Koc: 7.587 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 = 1.083 (BCF = 12.11) log Kow used: 9.72 (estimated) Volatilization from Water: Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 413.3 hours (17.22 days) Half-Life from Model Lake : 4666 hours (194.4 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0601 8.98 1000 Water 1.33 1.44e+003 1000 Soil 32.9 2.88e+003 1000 Sediment 65.7 1.3e+004 0 Persistence Time: 5.01e+003 hr
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