Try beta.chemspider
1-Isocyanopropane
CCC[N+]#[C-]
InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3
FFDKYFGBIQQMSR-UHFFFAOYSA-N
CSID:71416, http://www.chemspider.com/Chemical-Structure.71416.html (accessed 21:56, Apr 24, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -5.19 (Adapted Stein & Brown method) Melting Pt (deg C): -124.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3510 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4936.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.969E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: 0.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7693 Biowin2 (Non-Linear Model) : 0.9311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9716 (weeks ) Biowin4 (Primary Survey Model) : 3.6795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6058 Biowin6 (MITI Non-Linear Model): 0.8036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6940 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): 2.76E+005 Pa (2.07E+003 mm Hg) Log Koa (Koawin est ): 1.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-011 Octanol/air (Koa) model: 6.41E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.93E-010 Mackay model : 8.7E-010 Octanol/air (Koa) model: 5.13E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4649 E-12 cm3/molecule-sec Half-Life = 4.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.071 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.31E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.731 (BCF = 5.383) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 0.0679 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8555 hours (51.33 min) Half-Life from Model Lake : 79.04 hours (3.293 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.34 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.48 percent Total to Air: 95.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 43.5 104 1000 Water 54.6 360 1000 Soil 1.67 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 113 hr
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