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Isocyanocyclopentane
[C-]#[N+]C1CCCC1
InChI=1S/C6H9N/c1-7-6-4-2-3-5-6/h6H,2-5H2
XTLSDEJNOQVCHL-UHFFFAOYSA-N
CSID:2016528, http://www.chemspider.com/Chemical-Structure.2016528.html (accessed 03:09, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 57.50 (Adapted Stein & Brown method) Melting Pt (deg C): -89.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 231 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 652.4 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2375.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.433E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: 0.333 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7569 Biowin2 (Non-Linear Model) : 0.9033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9141 (weeks ) Biowin4 (Primary Survey Model) : 3.6419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5204 Biowin6 (MITI Non-Linear Model): 0.6446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2810 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): 3.04E+004 Pa (228 mm Hg) Log Koa (Koawin est ): 2.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-011 Octanol/air (Koa) model: 5.09E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-009 Mackay model : 7.89E-009 Octanol/air (Koa) model: 4.07E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4958 E-12 cm3/molecule-sec Half-Life = 1.946 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.73E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 1.344 (BCF = 22.09) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 0.0527 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006 hours Half-Life from Model Lake : 92.77 hours (3.865 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.36 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.39 percent Total to Air: 93.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 31.8 46.7 1000 Water 60 360 1000 Soil 7.58 720 1000 Sediment 0.536 3.24e+003 0 Persistence Time: 103 hr
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