Try beta.chemspider
3-Cyclohexyl-1-[(6,8-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-[(1-ethyl-2-pyrrolidinyl)methyl]urea
CCN1CCCC1CN(Cc2cc3cc(cc(c3[nH]c2=O)C)C)C(=O)NC4CCCCC4
InChI=1S/C26H38N4O2/c1-4-29-12-8-11-23(29)17-30(26(32)27-22-9-6-5-7-10-22)16-21-15-20-14-18(2)13-19(3)24(20)28-25(21)31/h13-15,22-23H,4-12,16-17H2,1-3H3,(H,27,32)(H,28,31)
WNLDVXDNYWQOFM-UHFFFAOYSA-N
CSID:2445717, http://www.chemspider.com/Chemical-Structure.2445717.html (accessed 20:20, Apr 27, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.67 (Adapted Stein & Brown method) Melting Pt (deg C): 281.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-015 (Modified Grain method) Subcooled liquid VP: 4.13E-012 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): 0.09995 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -17.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6530 Biowin2 (Non-Linear Model) : 0.1684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7712 (months ) Biowin4 (Primary Survey Model) : 2.9953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1140 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6974 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): 5.51E-010 Pa (4.13E-012 mm Hg) Log Koa (Koawin est ): 22.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+003 Octanol/air (Koa) model: 6.85E+009 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 = 181.7629 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs 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 : 7.579E+004 Log Koc: 4.880 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 = 3.128 (BCF = 1342) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 8.18E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+016 hours (6.246E+014 days) Half-Life from Model Lake : 1.635E+017 hours (6.814E+015 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 1.4e-007 0.83 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight