Try beta.chemspider
- 1 of 1 defined stereocentres
1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole
CC1(CCCCCCC1)N2CCC(CC2)n3c4ccccc4nc3[C@@H]5CCCNC5
InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1
CYYNMPPFEJPBJD-OAQYLSRUSA-N
CSID:21378267, http://www.chemspider.com/Chemical-Structure.21378267.html (accessed 07:25, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.10 (Adapted Stein & Brown method) Melting Pt (deg C): 245.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-012 (Modified Grain method) Subcooled liquid VP: 4.41E-010 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): 0.2055 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.710E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -9.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3723 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7788 (months ) Biowin4 (Primary Survey Model) : 2.7915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1556 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6991 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): 5.88E-008 Pa (4.41E-010 mm Hg) Log Koa (Koawin est ): 15.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51 Octanol/air (Koa) model: 1.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.7257 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.630 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.512E+006 Log Koc: 6.180 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 = 3.923 (BCF = 8380) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 4.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702E+008 hours (1.126E+007 days) Half-Life from Model Lake : 2.948E+009 hours (1.228E+008 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.00856 0.921 1000 Water 2.87 1.44e+003 1000 Soil 40.5 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 4.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight