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2-Isocyano-2,4,4-trimethylpentane
CC(C)(C)CC(C)(C)[N+]#[C-]
InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
YVPXQMYCTGCWBE-UHFFFAOYSA-N
CSID:24899, http://www.chemspider.com/Chemical-Structure.24899.html (accessed 21:03, Apr 26, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 73.89 (Adapted Stein & Brown method) Melting Pt (deg C): -71.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 123 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 27.02 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.340E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: 1.059 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3134 Biowin2 (Non-Linear Model) : 0.0820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4672 (weeks-months) Biowin4 (Primary Survey Model) : 3.3400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4846 Biowin6 (MITI Non-Linear Model): 0.4577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2042 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): 1.6E+004 Pa (120 mm Hg) Log Koa (Koawin est ): 3.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E-010 Octanol/air (Koa) model: 2.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.77E-009 Mackay model : 1.5E-008 Octanol/air (Koa) model: 2.11E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2494 E-12 cm3/molecule-sec Half-Life = 4.755 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 57.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.09E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.3 Log Koc: 2.595 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 = 2.451 (BCF = 282.3) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 0.28 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207 hours Half-Life from Model Lake : 112.1 hours (4.671 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.22 percent Total biodegradation: 0.07 percent Total sludge adsorption: 19.93 percent Total to Air: 79.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 28 114 1000 Water 41.4 900 1000 Soil 18.5 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 188 hr
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