Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-5-Bromo-4-(4-chlorobenzyl)-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-ol
Clc1ccc(cc1)Cn3c2c(Br)cc(F)cc2c4c3[C@H](O)CC4
InChI=1S/C18H14BrClFNO/c19-15-8-12(21)7-14-13-5-6-16(23)18(13)22(17(14)15)9-10-1-3-11(20)4-2-10/h1-4,7-8,16,23H,5-6,9H2/t16-/m1/s1
CAFVSRCAUNHHMJ-MRXNPFEDSA-N
CSID:9892880, http://www.chemspider.com/Chemical-Structure.9892880.html (accessed 04:22, Jun 2, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.05 (Adapted Stein & Brown method) Melting Pt (deg C): 197.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.02584 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.768E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -9.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3297 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6626 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0338 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1627 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2221 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 15.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.7760 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.445E+004 Log Koc: 4.975 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 = 3.904 (BCF = 8025) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.49E+007 hours (3.538E+006 days) Half-Life from Model Lake : 9.262E+008 hours (3.859E+007 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.00453 1.9 1000 Water 1.41 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 43.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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