- Double-bond stereo
1-{4-[(E)-1H-Inden-1-ylidenemethyl]phenyl}urea
c1ccc\2c(c1)C=C/C2=C\c3ccc(cc3)NC(=O)N
InChI=1S/C17H14N2O/c18-17(20)19-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)14/h1-11H,(H3,18,19,20)/b14-11+
IHCKIQWKCHGQNB-SDNWHVSQSA-N
CSID:5006540, http://www.chemspider.com/Chemical-Structure.5006540.html (accessed 01:51, Nov 29, 2023)
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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.92 (Adapted Stein & Brown method) Melting Pt (deg C): 183.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 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): 7.674 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0031 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 : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6227 Biowin2 (Non-Linear Model) : 0.3282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6195 (weeks-months) Biowin4 (Primary Survey Model) : 3.4693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0161 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1479 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 14.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 50.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.8286 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1399.679932 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.179 Min Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.238E+004 Log Koc: 4.093 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 = 2.384 (BCF = 242) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.968E+008 hours (3.32E+007 days) Half-Life from Model Lake : 8.693E+009 hours (3.622E+008 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.73e-005 0.0193 1000 Water 11.1 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.61 8.1e+003 0 Persistence Time: 1.86e+003 hr
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