Try beta.chemspider
1-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}-3-(2-isobutyl-1-oxo-1,2-dihydro-4-isoquinolinyl)urea
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCN(CC3)c4ccc(cc4)F
InChI=1S/C27H34FN5O2/c1-20(2)18-33-19-25(23-6-3-4-7-24(23)26(33)34)30-27(35)29-12-5-13-31-14-16-32(17-15-31)22-10-8-21(28)9-11-22/h3-4,6-11,19-20H,5,12-18H2,1-2H3,(H2,29,30,35)
NJYMIJVQPSCJCF-UHFFFAOYSA-N
CSID:20378859, http://www.chemspider.com/Chemical-Structure.20378859.html (accessed 06:28, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.39 (Adapted Stein & Brown method) Melting Pt (deg C): 280.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-015 (Modified Grain method) Subcooled liquid VP: 4.74E-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): 2.385 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.662 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 : 3.08E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.879E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -19.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4911 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1686 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4417 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4196 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): 6.32E-010 Pa (4.74E-012 mm Hg) Log Koa (Koawin est ): 22.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.75E+003 Octanol/air (Koa) model: 2.19E+010 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 = 232.3969 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 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 : 3.92E+005 Log Koc: 5.593 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 = 1.651 (BCF = 44.82) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 3.08E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.163E+018 hours (1.735E+017 days) Half-Life from Model Lake : 4.541E+019 hours (1.892E+018 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 2.39e-010 1.02 1000 Water 6.53 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.209 3.89e+004 0 Persistence Time: 6.64e+003 hr
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