Try beta.chemspider
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl [(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)OCN4C(=O)c5ccccc5C4=O
InChI=1S/C23H19N5O4S/c1-2-11-27-17-10-6-5-9-16(17)19-20(27)24-23(26-25-19)33-12-18(29)32-13-28-21(30)14-7-3-4-8-15(14)22(28)31/h3-10H,2,11-13H2,1H3
UHIUYUYNPASOQK-UHFFFAOYSA-N
CSID:4921999, http://www.chemspider.com/Chemical-Structure.4921999.html (accessed 06:50, Jun 13, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.61 (Adapted Stein & Brown method) Melting Pt (deg C): 328.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-018 (Modified Grain method) Subcooled liquid VP: 8.19E-015 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): 0.08408 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -15.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7020 Biowin2 (Non-Linear Model) : 0.6306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3195 (weeks-months) Biowin4 (Primary Survey Model) : 3.4109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0533 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2689 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): 1.09E-012 Pa (8.19E-015 mm Hg) Log Koa (Koawin est ): 18.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+006 Octanol/air (Koa) model: 1.98E+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 = 226.5996 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.188E+005 Log Koc: 5.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.166E+001 L/mol-sec Kb Half-Life at pH 8: 16.516 hours Kb Half-Life at pH 7: 6.881 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.064 (BCF = 115.9) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+014 hours (4.441E+012 days) Half-Life from Model Lake : 1.163E+015 hours (4.845E+013 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0167 1.13 1000 Water 13.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 1.22 8.1e+003 0 Persistence Time: 1.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight