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- 1 of 1 defined stereocentres
9-[(1S)-2-fluoren-9-yl-1-phenyl-ethyl]fluorene
c1ccc(cc1)C(C[C]2[C]3C=CC=C[C]3[C]4[C]2C=CC=C4)[C]5[C]6C=CC=C[C]6[C]7[C]5C=CC=C7
InChI=1S/C34H24/c1-2-12-23(13-3-1)32(34-30-20-10-8-16-26(30)27-17-9-11-21-31(27)34)22-33-28-18-6-4-14-24(28)25-15-5-7-19-29(25)33/h1-21,32H,22H2/t32-/m1/s1
XJBKXBKLSIHUSH-JGCGQSQUSA-N
CSID:9149213, http://www.chemspider.com/Chemical-Structure.9149213.html (accessed 15:50, Apr 29, 2024)
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.49 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method) Subcooled liquid VP: 6.95E-009 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): 6.293e-006 log Kow used: 9.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4265e-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 : 1.45E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.071E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.86 (KowWin est) Log Kaw used: -0.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7196 Biowin2 (Non-Linear Model) : 0.2889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1681 (months ) Biowin4 (Primary Survey Model) : 3.1455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3005 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2601 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6165 BioHC Half-Life (days) : 413.5528 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.27E-007 Pa (6.95E-009 mm Hg) Log Koa (Koawin est ): 10.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24 Octanol/air (Koa) model: 0.003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 596.6223 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.908 Min Ozone Reaction: OVERALL Ozone Rate Constant = 128.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.892 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.062E+009 Log Koc: 9.609 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 = 0.891 (BCF = 7.787) log Kow used: 9.86 (estimated) Volatilization from Water: Henry LC: 0.0145 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232 hours Half-Life from Model Lake : 200.8 hours (8.365 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 0.00146 0.143 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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