Try beta.chemspider
Isocyanocyclododecane
[C-]#[N+]C1CCCCCCCCCCC1
InChI=1S/C13H23N/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2
YONLKDOTMXIUIN-UHFFFAOYSA-N
CSID:2038744, http://www.chemspider.com/Chemical-Structure.2038744.html (accessed 23:49, May 1, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.54 (Adapted Stein & Brown method) Melting Pt (deg C): -13.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.143 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2964 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: 1.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7102 Biowin2 (Non-Linear Model) : 0.6986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6971 (weeks-months) Biowin4 (Primary Survey Model) : 3.5003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3664 Biowin6 (MITI Non-Linear Model): 0.3582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5591 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): 18 Pa (0.135 mm Hg) Log Koa (Koawin est ): 4.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-007 Octanol/air (Koa) model: 1.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-006 Mackay model : 1.33E-005 Octanol/air (Koa) model: 1.54E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4786 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.055E+004 Log Koc: 4.023 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 = 3.991 (BCF = 9800) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 0.383 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421 hours Half-Life from Model Lake : 132.1 hours (5.504 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.86 percent Total biodegradation: 0.26 percent Total sludge adsorption: 63.73 percent Total to Air: 34.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.46 13.9 1000 Water 3.67 900 1000 Soil 35 1.8e+003 1000 Sediment 60.9 8.1e+003 0 Persistence Time: 1.85e+003 hr
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