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- Double-bond stereo
Methyl 4-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-1-methoxy-9H-carbazole-3-carboxylate
CC(C)(/C=C/C1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)OC)O
InChI=1S/C20H21NO4/c1-20(2,23)10-9-12-14(19(22)25-4)11-16(24-3)18-17(12)13-7-5-6-8-15(13)21-18/h5-11,21,23H,1-4H3/b10-9+
GOGHABCCDYNZSW-MDZDMXLPSA-N
CSID:8934838, http://www.chemspider.com/Chemical-Structure.8934838.html (accessed 18:08, Apr 23, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.56 (Adapted Stein & Brown method) Melting Pt (deg C): 201.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-011 (Modified Grain method) Subcooled liquid VP: 1.03E-009 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): 0.1131 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.646E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -12.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4744 Biowin2 (Non-Linear Model) : 0.7083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1842 (months ) Biowin4 (Primary Survey Model) : 3.4023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2064 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3686 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 16.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 1.73E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.0460 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 183.6460 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.699 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 475.7 Log Koc: 2.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.032E-002 L/mol-sec Kb Half-Life at pH 8: 2.128 years Kb Half-Life at pH 7: 21.276 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.629 (BCF = 425.7) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 7.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+011 hours (6.216E+009 days) Half-Life from Model Lake : 1.627E+012 hours (6.781E+010 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 3.72e-005 1.38 1000 Water 8.03 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.01e+003 hr
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