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2-(4-Cyclohexylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole
Cc1ccc(n1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C4CCCCC4
InChI=1S/C24H24F3N/c1-17-10-15-23(28(17)22-9-5-8-21(16-22)24(25,26)27)20-13-11-19(12-14-20)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3
WEXLFTYBUPHQAK-UHFFFAOYSA-N
CSID:2288389, http://www.chemspider.com/Chemical-Structure.2288389.html (accessed 15:03, Jun 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) = 8.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.42 (Adapted Stein & Brown method) Melting Pt (deg C): 177.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-009 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.0001347 log Kow used: 8.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3885e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.73 (KowWin est) Log Kaw used: -5.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1539 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6891 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8830 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1640 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1714 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): 4.53E-005 Pa (3.4E-007 mm Hg) Log Koa (Koawin est ): 14.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0662 Octanol/air (Koa) model: 66.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.705 Mackay model : 0.841 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.1363 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.824E+007 Log Koc: 7.765 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 = 2.434 (BCF = 271.9) log Kow used: 8.73 (estimated) Volatilization from Water: Henry LC: 4.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.354E+004 hours (981 days) Half-Life from Model Lake : 2.57E+005 hours (1.071E+004 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 0.00501 1.22 1000 Water 0.74 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59 3.89e+004 0 Persistence Time: 1.09e+004 hr
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