Try beta.chemspider
(3,7a-Dimethylhexahydrospiro[benzimidazole-2,1'-cyclohexan]-1(3H)-yl)oxidanyl
CC12CCCCC1N(C3(N2[O])CCCCC3)C
InChI=1S/C14H25N2O/c1-13-9-7-4-8-12(13)15(2)14(16(13)17)10-5-3-6-11-14/h12H,3-11H2,1-2H3
OSDAFOCUNIKXRQ-UHFFFAOYSA-N
CSID:10024727, http://www.chemspider.com/Chemical-Structure.10024727.html (accessed 18:03, 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
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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.45 (Adapted Stein & Brown method) Melting Pt (deg C): 140.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-008 (Modified Grain method) Subcooled liquid VP: 8.43E-007 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): 529.4 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.442E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -6.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0609 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9934 (months ) Biowin4 (Primary Survey Model) : 2.9089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2442 Biowin6 (MITI Non-Linear Model): 0.0863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1070 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): 0.000112 Pa (8.43E-007 mm Hg) Log Koa (Koawin est ): 9.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0267 Octanol/air (Koa) model: 0.00122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.491 Mackay model : 0.681 Octanol/air (Koa) model: 0.089 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.6188 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.45 Log Koc: 1.524 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 = 1.754 (BCF = 56.8) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 7.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+005 hours (4943 days) Half-Life from Model Lake : 1.294E+006 hours (5.393E+004 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0288 1.57 1000 Water 13.3 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 1.87e+003 hr
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