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1-[2-(2-Methyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-3-[4-(2-methyl-2-propanyl)phenyl]urea
CC1=NCCN1CCNC(=O)Nc2ccc(cc2)C(C)(C)C
InChI=1S/C17H26N4O/c1-13-18-9-11-21(13)12-10-19-16(22)20-15-7-5-14(6-8-15)17(2,3)4/h5-8H,9-12H2,1-4H3,(H2,19,20,22)
RUTKZPPUJKXOMM-UHFFFAOYSA-N
CSID:2092364, http://www.chemspider.com/Chemical-Structure.2092364.html (accessed 12:28, Apr 24, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.36 (Adapted Stein & Brown method) Melting Pt (deg C): 184.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 9.01E-007 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): 10.31 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.886 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 : 2.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.565E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -11.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4196 Biowin2 (Non-Linear Model) : 0.0470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3187 (weeks-months) Biowin4 (Primary Survey Model) : 3.2580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0529 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3862 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): 0.00012 Pa (9.01E-007 mm Hg) Log Koa (Koawin est ): 15.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.8116 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8621 Log Koc: 3.936 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 = 2.061 (BCF = 115) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.511E+010 hours (1.463E+009 days) Half-Life from Model Lake : 3.83E+011 hours (1.596E+010 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 4.75e-007 1.81 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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