Try beta.chemspider
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- 1 of 1 defined stereocentres
(9bR)-5-Oxo-9b-phenyl-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindol-1-ium
O=C3c1c(cccc1)[C@@]4(c2ccccc2)N3CC[NH2+]4
InChI=1S/C16H14N2O/c19-15-13-8-4-5-9-14(13)16(17-10-11-18(15)16)12-6-2-1-3-7-12/h1-9,17H,10-11H2/p+1/t16-/m1/s1
VHOLDVWNAVAZQQ-MRXNPFEDSA-O
CSID:5297980, http://www.chemspider.com/Chemical-Structure.5297980.html (accessed 05:30, May 21, 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
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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.10 (Adapted Stein & Brown method) Melting Pt (deg C): 175.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-008 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 612.6 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.989E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -9.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9365 Biowin2 (Non-Linear Model) : 0.9655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4262 (weeks-months) Biowin4 (Primary Survey Model) : 3.5868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3084 Biowin6 (MITI Non-Linear Model): 0.1047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7694 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 11.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 0.0438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.778 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.0640 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7797 Log Koc: 3.892 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 = 0.729 (BCF = 5.36) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 9.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.309E+007 hours (3.879E+006 days) Half-Life from Model Lake : 1.016E+009 hours (4.232E+007 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.00014 2.95 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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