Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-Cyclopentyl-4-{(1S)-1-[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl]propyl}piperazinediium
n1nnn(c1[C@@H]([NH+]3CC[NH+](C2CCCC2)CC3)CC)C(CC)(C)C
InChI=1S/C18H34N6/c1-5-16(17-19-20-21-24(17)18(3,4)6-2)23-13-11-22(12-14-23)15-9-7-8-10-15/h15-16H,5-14H2,1-4H3/p+2/t16-/m0/s1
FZHKPOHBNYBASU-INIZCTEOSA-P
CSID:5709439, http://www.chemspider.com/Chemical-Structure.5709439.html (accessed 01:49, May 18, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.94 (Adapted Stein & Brown method) Melting Pt (deg C): 171.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 586.6 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.754E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -9.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0062 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7382 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6357 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1241 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8017 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): 0.000568 Pa (4.26E-006 mm Hg) Log Koa (Koawin est ): 11.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00528 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.2185 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.134E+005 Log Koc: 5.329 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 = 1.216 (BCF = 16.44) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.909E+007 hours (2.879E+006 days) Half-Life from Model Lake : 7.537E+008 hours (3.14E+007 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 5.63e-005 1.16 1000 Water 12.4 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 4.66e+003 hr
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