Try beta.chemspider
1-Propyl-1H-pyrrole
CCCn1cccc1
InChI=1S/C7H11N/c1-2-5-8-6-3-4-7-8/h3-4,6-7H,2,5H2,1H3
MFGOZCIHXVFZBC-UHFFFAOYSA-N
CSID:454748, http://www.chemspider.com/Chemical-Structure.454748.html (accessed 02:57, Apr 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.68 (Adapted Stein & Brown method) Melting Pt (deg C): -28.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 960.8 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1188.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.292E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -1.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6956 Biowin2 (Non-Linear Model) : 0.8113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9579 (weeks ) Biowin4 (Primary Survey Model) : 3.6902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5195 Biowin6 (MITI Non-Linear Model): 0.6755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4268 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 431 Pa (3.23 mm Hg) Log Koa (Koawin est ): 4.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E-009 Octanol/air (Koa) model: 4.53E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-007 Mackay model : 5.57E-007 Octanol/air (Koa) model: 3.62E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.4649 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.154 (BCF = 14.27) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 0.000341 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.86 hours Half-Life from Model Lake : 118.8 hours (4.951 days) Removal In Wastewater Treatment: Total removal: 15.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.50 percent Total to Air: 13.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.601 2.28 1000 Water 27.1 360 1000 Soil 72.1 720 1000 Sediment 0.164 3.24e+003 0 Persistence Time: 297 hr
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