- Charge
3,4-Dihydro-2H-pyrrolium
C1CC=[NH+]C1
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1
ZVJHJDDKYZXRJI-UHFFFAOYSA-O
CSID:10140278, http://www.chemspider.com/Chemical-Structure.10140278.html (accessed 15:40, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 81.86 (Adapted Stein & Brown method) Melting Pt (deg C): -58.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 80.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2349 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3695.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -0.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7146 Biowin2 (Non-Linear Model) : 0.8836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0465 (weeks ) Biowin4 (Primary Survey Model) : 3.7480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5782 Biowin6 (MITI Non-Linear Model): 0.7523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5155 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): 1.04E+004 Pa (78 mm Hg) Log Koa (Koawin est ): 2.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E-010 Octanol/air (Koa) model: 1.83E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.04E-008 Mackay model : 2.31E-008 Octanol/air (Koa) model: 1.46E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0711 E-12 cm3/molecule-sec Half-Life = 2.627 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.67E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.71 Log Koc: 1.953 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 = 0.888 (BCF = 7.732) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 0.00377 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9774 hours (58.64 min) Half-Life from Model Lake : 80.37 hours (3.349 days) Removal In Wastewater Treatment: Total removal: 60.44 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.20 percent Total to Air: 59.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 28.6 63 1000 Water 49.3 360 1000 Soil 21.9 720 1000 Sediment 0.186 3.24e+003 0 Persistence Time: 131 hr
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