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1-Allyl-3-(2-cyanophenyl)urea
N#Cc1ccccc1NC(=O)NCC=C
InChI=1S/C11H11N3O/c1-2-7-13-11(15)14-10-6-4-3-5-9(10)8-12/h2-6H,1,7H2,(H2,13,14,15)
QVSRDJXDMRTCIY-UHFFFAOYSA-N
CSID:10487798, http://www.chemspider.com/Chemical-Structure.10487798.html (accessed 12:28, May 4, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.07 (Adapted Stein & Brown method) Melting Pt (deg C): 135.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-006 (Modified Grain method) Subcooled liquid VP: 3.33E-005 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): 365.6 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.65 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 : 5.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -9.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9587 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6721 (weeks-months) Biowin4 (Primary Survey Model) : 3.4922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.1136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2598 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): 0.00444 Pa (3.33E-005 mm Hg) Log Koa (Koawin est ): 11.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000676 Octanol/air (Koa) model: 0.141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0513 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6616 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.25 Log Koc: 1.946 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 = 0.929 (BCF = 8.492) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 5.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.48E+008 hours (6.169E+006 days) Half-Life from Model Lake : 1.615E+009 hours (6.729E+007 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 5.31e-005 5.15 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.094 8.1e+003 0 Persistence Time: 1.48e+003 hr
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