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3-[1-Allyl-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoate
C=CCn1c(ccc1c2ccc(cc2)F)CCC(=O)[O-]
InChI=1S/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)/p-1
SRSKXYBEKPJPPR-UHFFFAOYSA-M
CSID:4164147, http://www.chemspider.com/Chemical-Structure.4164147.html (accessed 13:26, May 25, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.34 (Adapted Stein & Brown method) Melting Pt (deg C): 160.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method) Subcooled liquid VP: 4.16E-006 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): 5.891 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -7.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0652 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4780 (weeks-months) Biowin4 (Primary Survey Model) : 3.7839 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2086 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1599 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): 0.000555 Pa (4.16E-006 mm Hg) Log Koa (Koawin est ): 12.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00541 Octanol/air (Koa) model: 0.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.302 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5743 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9635 Log Koc: 3.984 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: 4.53 (estimated) Volatilization from Water: Henry LC: 2.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.903E+006 hours (1.626E+005 days) Half-Life from Model Lake : 4.258E+007 hours (1.774E+006 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.00201 1.2 1000 Water 10.1 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.15 8.1e+003 0 Persistence Time: 1.94e+003 hr
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