Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,8aS)-2-(4-Ethylphenyl)-7-[5-(4-fluorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-1,2,3,5,6,8a-hexahydroindolizine
Fc1ccc(cc1)c6c(c2ccncc2)c(/C3=C/[C@H]5N(CC3)C[C@H](c4ccc(cc4)CC)C5)cn6
InChI=1S/C31H30FN3/c1-2-21-3-5-22(6-4-21)26-18-28-17-25(13-16-35(28)20-26)29-19-34-31(24-7-9-27(32)10-8-24)30(29)23-11-14-33-15-12-23/h3-12,14-15,17,19,26,28,34H,2,13,16,18,20H2,1H3/t26-,28-/m1/s1
YREAGRPSUJCZQM-IXCJQBJRSA-N
CSID:9928857, http://www.chemspider.com/Chemical-Structure.9928857.html (accessed 14:29, Jun 14, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.04 (Adapted Stein & Brown method) Melting Pt (deg C): 268.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-014 (Modified Grain method) Subcooled liquid VP: 2.34E-011 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): 0.003865 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.891E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -13.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5336 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1491 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7485 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6287 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6351 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): 3.12E-009 Pa (2.34E-011 mm Hg) Log Koa (Koawin est ): 20.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 962 Octanol/air (Koa) model: 1.21E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.3839 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.463E+009 Log Koc: 9.391 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 = 3.960 (BCF = 9115) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 2.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.09E+011 hours (2.537E+010 days) Half-Life from Model Lake : 6.644E+012 hours (2.768E+011 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00012 0.254 1000 Water 0.621 4.32e+003 1000 Soil 51.4 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 1.43e+004 hr
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