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N-[(2S)-2-Hydroxy-2-(2-methyl-2H-tetrazol-5-yl)ethyl]cyclohexanaminium
O[C@H](c1nn(nn1)C)C[NH2+]C2CCCCC2
InChI=1S/C10H19N5O/c1-15-13-10(12-14-15)9(16)7-11-8-5-3-2-4-6-8/h8-9,11,16H,2-7H2,1H3/p+1/t9-/m0/s1
JKDBIUYRUQHLHU-VIFPVBQESA-O
CSID:5359234, http://www.chemspider.com/Chemical-Structure.5359234.html (accessed 18:33, Jun 1, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.51 (Adapted Stein & Brown method) Melting Pt (deg C): 142.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-007 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 2.736e+004 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.200E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -10.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9528 Biowin2 (Non-Linear Model) : 0.8846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8857 (weeks ) Biowin4 (Primary Survey Model) : 3.6954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3875 Biowin6 (MITI Non-Linear Model): 0.1833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5650 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): 0.000424 Pa (3.18E-006 mm Hg) Log Koa (Koawin est ): 10.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00708 Octanol/air (Koa) model: 0.0112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.361 Octanol/air (Koa) model: 0.474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9100 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.9 Log Koc: 2.281 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: -0.27 (estimated) Volatilization from Water: Henry LC: 2.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.062E+009 hours (1.276E+008 days) Half-Life from Model Lake : 3.34E+010 hours (1.392E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.78e-006 2.2 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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