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2-[(1-Cyclohexyl-1H-tetrazol-5-yl)(4-methylphenyl)methyl]octahydropyrrolo[1,2-a]pyrazine
Cc1ccc(cc1)C(c2nnnn2C3CCCCC3)N4CCN5CCCC5C4
InChI=1S/C22H32N6/c1-17-9-11-18(12-10-17)21(27-15-14-26-13-5-8-20(26)16-27)22-23-24-25-28(22)19-6-3-2-4-7-19/h9-12,19-21H,2-8,13-16H2,1H3
LGHNSILAIFKICR-UHFFFAOYSA-N
CSID:2444729, http://www.chemspider.com/Chemical-Structure.2444729.html (accessed 20:45, Apr 25, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.51 (Adapted Stein & Brown method) Melting Pt (deg C): 206.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-010 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 38.14 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2264.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.835E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -10.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2105 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7738 (months ) Biowin4 (Primary Survey Model) : 2.6542 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2832 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2753 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): 7.56E-006 Pa (5.67E-008 mm Hg) Log Koa (Koawin est ): 14.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.397 Octanol/air (Koa) model: 81.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.7088 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.629E+007 Log Koc: 7.212 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 = 2.034 (BCF = 108.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.376E+009 hours (1.823E+008 days) Half-Life from Model Lake : 4.774E+010 hours (1.989E+009 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 2.8e-005 1.56 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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