Try beta.chemspider
- Double-bond stereo
(2E)-2-[(1-Ethyl-1H-indol-3-yl)methylene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl cyclohexanecarboxylate
CCn1cc(c2c1cccc2)/C=C/3\C(=O)c4ccc(c(c4O3)C)OC(=O)C5CCCCC5
InChI=1S/C27H27NO4/c1-3-28-16-19(20-11-7-8-12-22(20)28)15-24-25(29)21-13-14-23(17(2)26(21)31-24)32-27(30)18-9-5-4-6-10-18/h7-8,11-16,18H,3-6,9-10H2,1-2H3/b24-15+
WEPLECKNKAQADG-BUVRLJJBSA-N
CSID:17480536, http://www.chemspider.com/Chemical-Structure.17480536.html (accessed 15:59, Apr 26, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.37 (Adapted Stein & Brown method) Melting Pt (deg C): 242.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-012 (Modified Grain method) Subcooled liquid VP: 6.59E-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): 0.001687 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.816E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3767 Biowin2 (Non-Linear Model) : 0.0525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3590 (weeks-months) Biowin4 (Primary Survey Model) : 3.4250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0327 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): 8.79E-008 Pa (6.59E-010 mm Hg) Log Koa (Koawin est ): 15.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.1 Octanol/air (Koa) model: 361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 400.0777 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.249 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.648 Hrs 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 : 7.251E+004 Log Koc: 4.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.485E-002 L/mol-sec Kb Half-Life at pH 8: 1.479 years Kb Half-Life at pH 7: 14.794 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.654 (BCF = 4.512e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.67E+006 hours (2.363E+005 days) Half-Life from Model Lake : 6.186E+007 hours (2.577E+006 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00831 0.546 1000 Water 2.09 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight