Try beta.chemspider
- Charge
- Double-bond stereo
- 2 of 2 defined stereocentres
(3aS,5Z,7aS)-2-Cyclohexyl-5-(hydroxyimino)octahydro-1H-isoindolium
O\N=C2/C[C@@H]3C[NH+](C1CCCCC1)C[C@H]3CC2
InChI=1S/C14H24N2O/c17-15-13-7-6-11-9-16(10-12(11)8-13)14-4-2-1-3-5-14/h11-12,14,17H,1-10H2/p+1/b15-13-/t11-,12-/m1/s1
LTSLFNBPLYFMAG-UTBUBNTNSA-O
CSID:7839439, http://www.chemspider.com/Chemical-Structure.7839439.html (accessed 18:15, Jul 8, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.42 (Adapted Stein & Brown method) Melting Pt (deg C): 114.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-007 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 318.5 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.101E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -6.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4298 Biowin2 (Non-Linear Model) : 0.0711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4220 (weeks-months) Biowin4 (Primary Survey Model) : 3.2187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1587 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3206 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): 0.000427 Pa (3.2E-006 mm Hg) Log Koa (Koawin est ): 9.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00703 Octanol/air (Koa) model: 0.000269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.203 Mackay model : 0.36 Octanol/air (Koa) model: 0.0211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8966 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.001E+004 Log Koc: 4.001 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 = 1.054 (BCF = 11.33) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 4.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.118E+005 hours (8825 days) Half-Life from Model Lake : 2.311E+006 hours (9.628E+004 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0328 2.09 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.28e+003 hr
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