Try beta.chemspider
1-{2-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}-3-(4-methylphenyl)urea
Cc1ccc(cc1)NC(=O)Nc2cc(c(cc2Cc3c4cc(c(cc4ccn3)OC)OC)OC)OC
InChI=1S/C28H29N3O5/c1-17-6-8-20(9-7-17)30-28(32)31-22-16-27(36-5)25(34-3)14-19(22)12-23-21-15-26(35-4)24(33-2)13-18(21)10-11-29-23/h6-11,13-16H,12H2,1-5H3,(H2,30,31,32)
JDCBCKUWVCJNMH-UHFFFAOYSA-N
CSID:1382721, http://www.chemspider.com/Chemical-Structure.1382721.html (accessed 22:08, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.79 (Adapted Stein & Brown method) Melting Pt (deg C): 285.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-015 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 0.03055 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.384E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -18.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1524 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7395 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1122 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2180 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): 3.16E-010 Pa (2.37E-012 mm Hg) Log Koa (Koawin est ): 23.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E+003 Octanol/air (Koa) model: 5.69E+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 = 345.4760 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.291 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 : 8.226E+006 Log Koc: 6.915 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 = 3.312 (BCF = 2051) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.56E+016 hours (3.15E+015 days) Half-Life from Model Lake : 8.247E+017 hours (3.436E+016 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 1.8e-008 0.743 1000 Water 2.52 4.32e+003 1000 Soil 78.1 8.64e+003 1000 Sediment 19.3 3.89e+004 0 Persistence Time: 1.01e+004 hr
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