Try beta.chemspider
5-[(2-Phenyl-1H-indol-3-yl)methylene]-2-thioxo-4-imidazolidinone
c1ccc(cc1)c2c(c3ccccc3[nH]2)C=C4C(=O)NC(=S)N4
InChI=1S/C18H13N3OS/c22-17-15(20-18(23)21-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,19H,(H2,20,21,22,23)
NFULIMFRJDXJGZ-UHFFFAOYSA-N
CSID:4587551, http://www.chemspider.com/Chemical-Structure.4587551.html (accessed 16:03, Jun 14, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.67 (Adapted Stein & Brown method) Melting Pt (deg C): 273.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 5.526 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.605E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -12.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1439 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4070 (weeks-months) Biowin4 (Primary Survey Model) : 3.8027 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0954 Biowin6 (MITI Non-Linear Model): 0.0216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0139 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): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 16.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 7.98E+003 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 = 251.4313 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 3.58E+004 Log Koc: 4.554 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 = 2.215 (BCF = 164) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+011 hours (9.396E+009 days) Half-Life from Model Lake : 2.46E+012 hours (1.025E+011 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00445 0.947 1000 Water 11.9 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.71 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight