Try beta.chemspider
1-(2,6-Diethylphenyl)-3-{4-[(6,7-dimethoxy-3,4-dihydro-1-isoquinolinyl)methyl]phenyl}urea
CCc1cccc(c1NC(=O)Nc2ccc(cc2)CC3=NCCc4c3cc(c(c4)OC)OC)CC
InChI=1S/C29H33N3O3/c1-5-20-8-7-9-21(6-2)28(20)32-29(33)31-23-12-10-19(11-13-23)16-25-24-18-27(35-4)26(34-3)17-22(24)14-15-30-25/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,31,32,33)
HEHJFHUWSRCDHQ-UHFFFAOYSA-N
CSID:4285445, http://www.chemspider.com/Chemical-Structure.4285445.html (accessed 23:46, May 16, 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) = 8.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.72 (Adapted Stein & Brown method) Melting Pt (deg C): 272.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-014 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 2.734e-005 log Kow used: 8.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.716e-007 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 : 3.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.538E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.90 (KowWin est) Log Kaw used: -12.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0055 Biowin2 (Non-Linear Model) : 0.9576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7413 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4279 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5922 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): 1.73E-009 Pa (1.3E-011 mm Hg) Log Koa (Koawin est ): 21.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+003 Octanol/air (Koa) model: 1.51E+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 = 178.0458 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 Hrs 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 : 5.079E+006 Log Koc: 6.706 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 = 2.209 (BCF = 161.7) log Kow used: 8.90 (estimated) Volatilization from Water: Henry LC: 3.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.024E+011 hours (1.676E+010 days) Half-Life from Model Lake : 4.389E+012 hours (1.829E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000354 1.44 1000 Water 0.596 4.32e+003 1000 Soil 51.9 8.64e+003 1000 Sediment 47.5 3.89e+004 0 Persistence Time: 1.47e+004 hr
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