Try beta.chemspider
3-({Cyclohexyl[(1-cyclopentyl-1H-tetrazol-5-yl)methyl]amino}methyl)-7-methyl-2(1H)-quinolinone
Cc1ccc2cc(c(=O)[nH]c2c1)CN(Cc3nnnn3C4CCCC4)C5CCCCC5
InChI=1S/C24H32N6O/c1-17-11-12-18-14-19(24(31)25-22(18)13-17)15-29(20-7-3-2-4-8-20)16-23-26-27-28-30(23)21-9-5-6-10-21/h11-14,20-21H,2-10,15-16H2,1H3,(H,25,31)
PAIGCBDGPINWIN-UHFFFAOYSA-N
CSID:990632, http://www.chemspider.com/Chemical-Structure.990632.html (accessed 06:16, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.58 (Adapted Stein & Brown method) Melting Pt (deg C): 262.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 4.97E-011 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): 0.8881 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.789E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -13.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6069 Biowin2 (Non-Linear Model) : 0.1281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8859 (months ) Biowin4 (Primary Survey Model) : 3.0899 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2288 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5208 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): 6.63E-009 Pa (4.97E-011 mm Hg) Log Koa (Koawin est ): 17.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 453 Octanol/air (Koa) model: 2.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.7271 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.765 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.073E+006 Log Koc: 6.031 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 = 2.374 (BCF = 236.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.35E+012 hours (1.813E+011 days) Half-Life from Model Lake : 4.746E+013 hours (1.977E+012 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 4.15e-005 0.665 1000 Water 8.51 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight