Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
(4S,4aR,8S,10aS)-8-Carboxy-4-methyl-10-oxooctahydro-1H,4aH-pyrrolo[1',2':3,4]imidazo[1,2-a]pyridin-4-ium
O=C2N1[C@H](C(=O)O)CCC[C@H]1[N@@+]3([C@H]2CCC3)C
InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/p+1/t8-,9-,10+,14-/m0/s1
LEWGEDTVGDPLGM-RZGXBDKHSA-O
CSID:9554327, http://www.chemspider.com/Chemical-Structure.9554327.html (accessed 10:45, Jun 3, 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) = -3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.76 (Adapted Stein & Brown method) Melting Pt (deg C): 237.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-012 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 6.748e+005 log Kow used: -3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43530 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.954E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.17 (KowWin est) Log Kaw used: -16.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9165 Biowin2 (Non-Linear Model) : 0.9500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9808 (weeks ) Biowin4 (Primary Survey Model) : 4.0935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4549 Biowin6 (MITI Non-Linear Model): 0.2579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6640 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 13.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 5.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.0193 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.67 Log Koc: 1.599 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: -3.17 (estimated) Volatilization from Water: Henry LC: 7.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+015 hours (4.952E+013 days) Half-Life from Model Lake : 1.297E+016 hours (5.403E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.03e-008 2.7 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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