Try beta.chemspider
- Double-bond stereo
(2E)-3-(9-Methyl-9H-carbazol-3-yl)-1-(2-thienyl)-2-propen-1-one
Cn1c2ccccc2c3c1ccc(c3)/C=C/C(=O)c4cccs4
InChI=1S/C20H15NOS/c1-21-17-6-3-2-5-15(17)16-13-14(8-10-18(16)21)9-11-19(22)20-7-4-12-23-20/h2-13H,1H3/b11-9+
XLIOWNQLMHXRCM-PKNBQFBNSA-N
CSID:4835680, http://www.chemspider.com/Chemical-Structure.4835680.html (accessed 13:41, Jul 7, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.02 (Adapted Stein & Brown method) Melting Pt (deg C): 195.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-009 (Modified Grain method) Subcooled liquid VP: 2.2E-007 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): 0.02142 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.844E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -8.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3980 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2205 (months ) Biowin4 (Primary Survey Model) : 3.0796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1043 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8116 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 13.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 7.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.0048 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.6648 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.815E+004 Log Koc: 4.450 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 = 2.559 (BCF = 362.2) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.961E+006 hours (2.484E+005 days) Half-Life from Model Lake : 6.502E+007 hours (2.709E+006 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.00314 1.11 1000 Water 5.1 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 30.6 1.3e+004 0 Persistence Time: 3.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight