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3-(2-Fluorophenyl)-1,1-diisopropylurea
CC(C)N(C(C)C)C(=O)Nc1ccccc1F
InChI=1S/C13H19FN2O/c1-9(2)16(10(3)4)13(17)15-12-8-6-5-7-11(12)14/h5-10H,1-4H3,(H,15,17)
WKJVOCAFBBVLKA-UHFFFAOYSA-N
CSID:1677742, http://www.chemspider.com/Chemical-Structure.1677742.html (accessed 23:15, Jul 6, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.22 (Adapted Stein & Brown method) Melting Pt (deg C): 108.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000162 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): 34.16 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.739 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 : 3.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.240E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -6.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1759 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2656 (weeks-months) Biowin4 (Primary Survey Model) : 3.5174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0463 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1956 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): 0.0216 Pa (0.000162 mm Hg) Log Koa (Koawin est ): 10.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000139 Octanol/air (Koa) model: 0.00429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00499 Mackay model : 0.011 Octanol/air (Koa) model: 0.255 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9757 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.9 Log Koc: 2.893 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 = 1.919 (BCF = 83) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 3.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.568E+005 hours (1.07E+004 days) Half-Life from Model Lake : 2.801E+006 hours (1.167E+005 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0243 8.03 1000 Water 12.3 900 1000 Soil 87 1.8e+003 1000 Sediment 0.701 8.1e+003 0 Persistence Time: 1.74e+003 hr
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