Try beta.chemspider
1-{[1-(2-Chlorobenzyl)-4-piperidinyl]methyl}-3-(2-isobutyl-1-oxo-1,2-dihydro-4-isoquinolinyl)urea
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC3CCN(CC3)Cc4ccccc4Cl
InChI=1S/C27H33ClN4O2/c1-19(2)16-32-18-25(22-8-4-5-9-23(22)26(32)33)30-27(34)29-15-20-11-13-31(14-12-20)17-21-7-3-6-10-24(21)28/h3-10,18-20H,11-17H2,1-2H3,(H2,29,30,34)
TTWUBZLMKKPUIH-UHFFFAOYSA-N
CSID:20378984, http://www.chemspider.com/Chemical-Structure.20378984.html (accessed 05:57, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.83 (Adapted Stein & Brown method) Melting Pt (deg C): 282.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-015 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 0.2073 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.557E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -18.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3410 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6205 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5144 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7668 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): 4.83E-010 Pa (3.62E-012 mm Hg) Log Koa (Koawin est ): 22.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E+003 Octanol/air (Koa) model: 6.5E+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 = 166.2577 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.254E+006 Log Koc: 6.353 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 = 2.600 (BCF = 397.7) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.134E+016 hours (2.972E+015 days) Half-Life from Model Lake : 7.783E+017 hours (3.243E+016 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 1.47e-008 1.38 1000 Water 3.78 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.43 3.89e+004 0 Persistence Time: 8.36e+003 hr
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