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- Double-bond stereo
5-[(16Z)-16-Pentacosen-1-yl]-1H-pyrrole-2-carbaldehyde
O=Cc1ccc(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)n1
InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-27-30(28-32)31-29/h9-10,26-28,31H,2-8,11-25H2,1H3/b10-9-
WDBSWLAEDBXUKZ-KTKRTIGZSA-N
CSID:9376673, http://www.chemspider.com/Chemical-Structure.9376673.html (accessed 10:37, 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) = 12.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.07 (Adapted Stein & Brown method) Melting Pt (deg C): 219.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-011 (Modified Grain method) Subcooled liquid VP: 3.96E-009 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): 2.26e-008 log Kow used: 12.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4376e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.655E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.71 (KowWin est) Log Kaw used: -3.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9840 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4643 (weeks-months) Biowin4 (Primary Survey Model) : 3.6047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8146 Biowin6 (MITI Non-Linear Model): 0.8416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6474 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): 5.28E-007 Pa (3.96E-009 mm Hg) Log Koa (Koawin est ): 15.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68 Octanol/air (Koa) model: 1.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.4858 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 201.0858 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.217E+007 Log Koc: 7.858 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 = 0.500 (BCF = 3.162) log Kow used: 12.71 (estimated) Volatilization from Water: Henry LC: 1.97E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 64.76 hours (2.698 days) Half-Life from Model Lake : 883.1 hours (36.79 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.012 0.815 1000 Water 1.89 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
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