1-(2,6-Diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea
CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
PKKNCEXEVUFFFI-UHFFFAOYSA-N
CSID:116346, http://www.chemspider.com/Chemical-Structure.116346.html (accessed 11:04, Mar 29, 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) = 8.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.20 (Adapted Stein & Brown method) Melting Pt (deg C): 229.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-009 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): 0.0002224 log Kow used: 8.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048809 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 : 3.90E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.214E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.20 (KowWin est) Log Kaw used: -9.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2670 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6508 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6609 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3906 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3352 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 17.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 2.44E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4063 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.425E+006 Log Koc: 6.385 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 = 3.164 (BCF = 1457) log Kow used: 8.20 (estimated) Volatilization from Water: Henry LC: 3.9E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.083E+008 hours (1.284E+007 days) Half-Life from Model Lake : 3.363E+009 hours (1.401E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00112 1.19 1000 Water 0.626 4.32e+003 1000 Soil 49.8 8.64e+003 1000 Sediment 49.6 3.89e+004 0 Persistence Time: 1.38e+004 hr
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