1-Cycloheptyl-1-[4-(4-fluorophenoxy)benzyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
CC1=CC(=NC(=C1NC(=O)N(CC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C4CCCCCC4)C)C
InChI=1S/C29H34FN3O2/c1-20-18-21(2)31-22(3)28(20)32-29(34)33(25-8-6-4-5-7-9-25)19-23-10-14-26(15-11-23)35-27-16-12-24(30)13-17-27/h10-18,25H,4-9,19H2,1-3H3,(H,32,34)
XBHQAUGSXPGHKS-UHFFFAOYSA-N
CSID:5293640, http://www.chemspider.com/Chemical-Structure.5293640.html (accessed 13:58, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.24 (Adapted Stein & Brown method) Melting Pt (deg C): 264.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-014 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 4.997e-005 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039201 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 : 8.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -12.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1475 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2444 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2502 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0070 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): 5.31E-009 Pa (3.98E-011 mm Hg) Log Koa (Koawin est ): 21.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 565 Octanol/air (Koa) model: 2.57E+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 = 43.5178 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.949 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 : 2.055E+006 Log Koc: 6.313 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 = 2.670 (BCF = 467.5) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 8.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+011 hours (6.266E+009 days) Half-Life from Model Lake : 1.641E+012 hours (6.836E+010 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 0.000309 5.9 1000 Water 0.59 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 47 3.89e+004 0 Persistence Time: 1.49e+004 hr
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