Try beta.chemspider
N-(1-Ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-thiophenecarboxamide
CCN1c2ccc(c3c2c(ccc3)C1=O)NC(=O)c4cccs4
InChI=1S/C18H14N2O2S/c1-2-20-14-9-8-13(19-17(21)15-7-4-10-23-15)11-5-3-6-12(16(11)14)18(20)22/h3-10H,2H2,1H3,(H,19,21)
RPKHRRPCQYPVPU-UHFFFAOYSA-N
CSID:759005, http://www.chemspider.com/Chemical-Structure.759005.html (accessed 16:49, Jun 3, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.72 (Adapted Stein & Brown method) Melting Pt (deg C): 243.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-012 (Modified Grain method) Subcooled liquid VP: 5.73E-010 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): 2.099 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.992E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -9.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0144 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7935 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1219 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1167 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): 7.64E-008 Pa (5.73E-010 mm Hg) Log Koa (Koawin est ): 12.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.3 Octanol/air (Koa) model: 1.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2861 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+004 Log Koc: 4.056 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 = 1.577 (BCF = 37.75) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.65E+008 hours (1.521E+007 days) Half-Life from Model Lake : 3.982E+009 hours (1.659E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.0409 4.48 1000 Water 14.4 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.3 8.1e+003 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight