Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
N-[(R)-(1-Cyclohexyl-1H-tetrazol-5-yl)(4-hydroxyphenyl)methyl]-N-ethylethanaminium
n1nnn(c1[C@@H](c2ccc(O)cc2)[NH+](CC)CC)C3CCCCC3
InChI=1S/C18H27N5O/c1-3-22(4-2)17(14-10-12-16(24)13-11-14)18-19-20-21-23(18)15-8-6-5-7-9-15/h10-13,15,17,24H,3-9H2,1-2H3/p+1/t17-/m1/s1
WYXJMAWQYSYUDA-QGZVFWFLSA-O
CSID:5469484, http://www.chemspider.com/Chemical-Structure.5469484.html (accessed 17:24, Aug 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.58 (Adapted Stein & Brown method) Melting Pt (deg C): 189.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-009 (Modified Grain method) Subcooled liquid VP: 8.37E-008 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): 683.6 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -11.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5013 Biowin2 (Non-Linear Model) : 0.0482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2727 (weeks-months) Biowin4 (Primary Survey Model) : 3.1241 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0547 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1745 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): 1.12E-005 Pa (8.37E-008 mm Hg) Log Koa (Koawin est ): 14.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.269 Octanol/air (Koa) model: 41.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2316 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.116E+006 Log Koc: 6.494 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 = 1.706 (BCF = 50.83) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.535E+009 hours (2.306E+008 days) Half-Life from Model Lake : 6.038E+010 hours (2.516E+009 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.1e-005 1.69 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.371 8.1e+003 0 Persistence Time: 1.8e+003 hr
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