Try beta.chemspider
15-Phenylheptacyclo[15.2.2.2~4,7~.2~10,13~.0~2,16~.0~3,8~.0~9,14~]pentacosa-2(16),3(8),9(14)-triene
C=45\C1=C(\C2CCC1CC2)C(c3ccccc3)/C7=C(\C=4C6CCC5CC6)C8CCC7CC8
InChI=1S/C31H36/c1-2-4-18(5-3-1)25-26-19-6-10-21(11-7-19)28(26)30-23-14-16-24(17-15-23)31(30)29-22-12-8-20(9-13-22)27(25)29/h1-5,19-25H,6-17H2
FBTKJLRHXHHHAL-UHFFFAOYSA-N
CSID:8154427, http://www.chemspider.com/Chemical-Structure.8154427.html (accessed 05:21, May 12, 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) = 11.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.25 (Adapted Stein & Brown method) Melting Pt (deg C): 209.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-010 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 2.26e-007 log Kow used: 11.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0863e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-003 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) : 0.7358 Biowin2 (Non-Linear Model) : 0.3971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2433 (months ) Biowin4 (Primary Survey Model) : 3.1945 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1608 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7077 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 5.3075 BioHC Half-Life (days) : 203005.2969 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.41E-006 Pa (4.06E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.554 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.4828 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.339 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.118744 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.343E+008 Log Koc: 8.802 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 = 0.500 (BCF = 3.162) log Kow used: 11.80 (estimated) Volatilization from Water: Henry LC: 0.00107 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.173 hours Half-Life from Model Lake : 204.1 hours (8.505 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 0.00224 0.221 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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