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3-Heptyl-1H-pyrrole
CCCCCCCc1cc[nH]c1
InChI=1S/C11H19N/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10,12H,2-7H2,1H3
OVBAZQHUSHSARW-UHFFFAOYSA-N
CSID:226723, http://www.chemspider.com/Chemical-Structure.226723.html (accessed 23:42, Jun 15, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.25 (Adapted Stein & Brown method) Melting Pt (deg C): 41.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00859 (Modified Grain method) Subcooled liquid VP: 0.0121 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): 11.93 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-005 atm-m3/mole Group Method: 7.22E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.566E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8320 Biowin2 (Non-Linear Model) : 0.9562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0574 (weeks ) Biowin4 (Primary Survey Model) : 3.8098 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4369 Biowin6 (MITI Non-Linear Model): 0.5392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1607 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): 1.61 Pa (0.0121 mm Hg) Log Koa (Koawin est ): 7.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-006 Octanol/air (Koa) model: 2.57E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-005 Mackay model : 0.000149 Octanol/air (Koa) model: 0.000206 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.1171 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5992 Log Koc: 3.778 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 = 2.667 (BCF = 464.5) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 7.22E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.74 hours Half-Life from Model Lake : 235.8 hours (9.827 days) Removal In Wastewater Treatment: Total removal: 50.32 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.06 percent Total to Air: 1.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.145 1.23 1000 Water 20.1 360 1000 Soil 74 720 1000 Sediment 5.77 3.24e+003 0 Persistence Time: 467 hr
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