4-(2-Furyl)-3-hexyl-5-(1-methoxynonyl)-1H-pyrrole-2-carbaldehyde
O=Cc2nc(c(c1occc1)c2CCCCCC)C(OC)CCCCCCCC
InChI=1S/C25H39NO3/c1-4-6-8-10-11-13-16-23(28-3)25-24(22-17-14-18-29-22)20(21(19-27)26-25)15-12-9-7-5-2/h14,17-19,23,26H,4-13,15-16H2,1-3H3
CDCFGNJWLABKDE-UHFFFAOYSA-N
CSID:9661260, http://www.chemspider.com/Chemical-Structure.9661260.html (accessed 01:09, Apr 20, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.20 (Adapted Stein & Brown method) Melting Pt (deg C): 214.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-008 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): 0.0002131 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.017E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -7.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7652 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8472 (weeks ) Biowin4 (Primary Survey Model) : 3.9248 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4343 Biowin6 (MITI Non-Linear Model): 0.2404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2619 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 15.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.3308 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.52E+005 Log Koc: 5.742 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.434 (BCF = 27.14) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 9.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+006 hours (4.973E+004 days) Half-Life from Model Lake : 1.302E+007 hours (5.425E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0371 1.1 1000 Water 3.69 360 1000 Soil 29.4 720 1000 Sediment 66.9 3.24e+003 0 Persistence Time: 1.27e+003 hr
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