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Heptyl 2-amino-1-octyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCCCCCCCn1c(c(c2c1nc3ccccc3n2)C(=O)OCCCCCCC)N
InChI=1S/C26H38N4O2/c1-3-5-7-9-10-14-18-30-24(27)22(26(31)32-19-15-11-8-6-4-2)23-25(30)29-21-17-13-12-16-20(21)28-23/h12-13,16-17H,3-11,14-15,18-19,27H2,1-2H3
CYMYMIGBLOPCAA-UHFFFAOYSA-N
CSID:2739716, http://www.chemspider.com/Chemical-Structure.2739716.html (accessed 13:54, May 11, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.27 (Adapted Stein & Brown method) Melting Pt (deg C): 251.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-013 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.0001359 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.722E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -11.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.9334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8318 (weeks ) Biowin4 (Primary Survey Model) : 3.8736 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2694 Biowin6 (MITI Non-Linear Model): 0.0566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1083 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): 2.52E-008 Pa (1.89E-010 mm Hg) Log Koa (Koawin est ): 18.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 119 Octanol/air (Koa) model: 7.11E+005 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 = 121.1619 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 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 : 4.792E+006 Log Koc: 6.680 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.272 (BCF = 1870) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 9.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+010 hours (5.645E+008 days) Half-Life from Model Lake : 1.478E+011 hours (6.159E+009 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00572 2.12 1000 Water 3.51 360 1000 Soil 40.5 720 1000 Sediment 56 3.24e+003 0 Persistence Time: 1.56e+003 hr
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