Try beta.chemspider
- Double-bond stereo
Methyl {3-[(Z)-(2,4,6-trioxo-1-phenyltetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-indol-1-yl}acetate
COC(=O)Cn1cc(c2c1cccc2)/C=C\3/C(=O)NC(=O)N(C3=O)c4ccccc4
InChI=1S/C22H17N3O5/c1-30-19(26)13-24-12-14(16-9-5-6-10-18(16)24)11-17-20(27)23-22(29)25(21(17)28)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27,29)/b17-11-
QQGIVLPDOUVZRN-BOPFTXTBSA-N
CSID:934106, http://www.chemspider.com/Chemical-Structure.934106.html (accessed 16:27, May 21, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.31 (Adapted Stein & Brown method) Melting Pt (deg C): 325.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-018 (Modified Grain method) Subcooled liquid VP: 1.21E-014 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): 63 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.086E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -17.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8578 Biowin2 (Non-Linear Model) : 0.9593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4699 (weeks-months) Biowin4 (Primary Survey Model) : 3.4996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0060 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1447 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): 1.61E-012 Pa (1.21E-014 mm Hg) Log Koa (Koawin est ): 19.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+006 Octanol/air (Koa) model: 7.21E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.3530 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4985 Log Koc: 3.698 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.802 (BCF = 6.336) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 7.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+016 hours (6.603E+014 days) Half-Life from Model Lake : 1.729E+017 hours (7.204E+015 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.000142 1.36 1000 Water 24 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.39e+003 hr
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