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- 3 of 3 defined stereocentres
9-[1-[3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]cyclopentyl]-1-methyl-ethyl]fluorene
CC1CCC(C(C1)[C]2[CH][CH][C]([CH]2)C(C)(C)[C]3[C]4C=CC=C[C]4[C]5[C]3C=CC=C5)C(C)C
InChI=1S/C31H36/c1-20(2)24-17-14-21(3)18-29(24)22-15-16-23(19-22)31(4,5)30-27-12-8-6-10-25(27)26-11-7-9-13-28(26)30/h6-13,15-16,19-21,24,29H,14,17-18H2,1-5H3/t21-,24+,29-/m1/s1
LQADYFFWCDBLQN-ATJNGWRESA-N
CSID:9642081, http://www.chemspider.com/Chemical-Structure.9642081.html (accessed 10:26, May 12, 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) = 11.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.19 (Adapted Stein & Brown method) Melting Pt (deg C): 164.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-006 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): 5.106e-008 log Kow used: 11.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1871e-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 : 2.39E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.661E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.86 (KowWin est) Log Kaw used: 1.990 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3643 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0618 (months ) Biowin4 (Primary Survey Model) : 3.0902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2222 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9756 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3042 BioHC Half-Life (days) : 201.4730 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 9.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 0.00182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.7750 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.158 Min Ozone Reaction: OVERALL Ozone Rate Constant = 64.000000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.785 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.409E+008 Log Koc: 8.533 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: 11.86 (estimated) Volatilization from Water: Henry LC: 2.39 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089 hours Half-Life from Model Lake : 194.4 hours (8.098 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00285 0.28 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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