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- Double-bond stereo
Methyl (2Z)-cyano(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetate
COC(=O)/C(=C\1/c2ccccc2NC1=O)/C#N
InChI=1S/C12H8N2O3/c1-17-12(16)8(6-13)10-7-4-2-3-5-9(7)14-11(10)15/h2-5H,1H3,(H,14,15)/b10-8-
JGRPHENITJTVGB-NTMALXAHSA-N
CSID:608419, http://www.chemspider.com/Chemical-Structure.608419.html (accessed 05:46, May 10, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.76 (Adapted Stein & Brown method) Melting Pt (deg C): 183.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 252.2 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -13.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3302 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6985 (weeks-months) Biowin4 (Primary Survey Model) : 3.8877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6085 Biowin6 (MITI Non-Linear Model): 0.5009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0212 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 15.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4787 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.022 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.71 Log Koc: 1.356 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.947 (BCF = 8.842) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 2.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.002E+011 hours (1.668E+010 days) Half-Life from Model Lake : 4.366E+012 hours (1.819E+011 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 4.14e-008 5.91 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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