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1-(2,6-Diisopropoxyphenyl)-3-{[1-(1-methyl-1H-indol-3-yl)cyclopentyl]methyl}urea
CC(C)Oc1cccc(c1NC(=O)NCC2(CCCC2)c3cn(c4c3cccc4)C)OC(C)C
InChI=1S/C28H37N3O3/c1-19(2)33-24-13-10-14-25(34-20(3)4)26(24)30-27(32)29-18-28(15-8-9-16-28)22-17-31(5)23-12-7-6-11-21(22)23/h6-7,10-14,17,19-20H,8-9,15-16,18H2,1-5H3,(H2,29,30,32)
CCMPMRJQRHUYCX-UHFFFAOYSA-N
CSID:2332186, http://www.chemspider.com/Chemical-Structure.2332186.html (accessed 23:51, May 2, 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) = 7.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.02 (Adapted Stein & Brown method) Melting Pt (deg C): 258.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method) Subcooled liquid VP: 7.82E-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): 0.0003242 log Kow used: 7.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00041553 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 : 2.47E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.102E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.70 (KowWin est) Log Kaw used: -12.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6067 Biowin2 (Non-Linear Model) : 0.3097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8463 (months ) Biowin4 (Primary Survey Model) : 3.1796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1143 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0892 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): 1.04E-008 Pa (7.82E-011 mm Hg) Log Koa (Koawin est ): 20.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 288 Octanol/air (Koa) model: 1.22E+008 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 = 433.8007 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.753 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 : 1.493E+006 Log Koc: 6.174 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 = 3.850 (BCF = 7085) log Kow used: 7.70 (estimated) Volatilization from Water: Henry LC: 2.47E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.104E+011 hours (2.127E+010 days) Half-Life from Model Lake : 5.568E+012 hours (2.32E+011 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.000107 0.592 1000 Water 1.18 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 6.18e+003 hr
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