Try beta.chemspider
Propiononitrile
CCC#N
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
FVSKHRXBFJPNKK-UHFFFAOYSA-N
CSID:7566, http://www.chemspider.com/Chemical-Structure.7566.html (accessed 12:21, 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) = 0.35 Log Kow (Exper. database match) = 0.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 96.46 (Adapted Stein & Brown method) Melting Pt (deg C): -70.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 42.4 (Mean VP of Antoine & Grain methods) MP (exp database): -92.8 deg C BP (exp database): 97.1 deg C VP (exp database): 4.74E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.425e+004 log Kow used: 0.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.03e+005 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86751 mg/L Wat Sol (Exper. database match) = 103000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-005 atm-m3/mole Group Method: 3.79E-005 atm-m3/mole Exper Database: 3.70E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.664E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (exp database) Log Kaw used: -2.820 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.980 Log Koa (experimental database): 2.690 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0283 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9951 (weeks ) Biowin4 (Primary Survey Model) : 3.7031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6698 Biowin6 (MITI Non-Linear Model): 0.8346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7825 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): 6.32E+003 Pa (47.4 mm Hg) Log Koa (Exp database): 2.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.75E-010 Octanol/air (Koa) model: 1.2E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.71E-008 Mackay model : 3.8E-008 Octanol/air (Koa) model: 9.62E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1938 E-12 cm3/molecule-sec Half-Life = 55.197 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.3 Log Koc: 0.919 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 = 0.500 (BCF = 3.162) log Kow used: 0.16 (expkow database) Volatilization from Water: Henry LC: 3.7E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 12.5 hours Half-Life from Model Lake : 198.6 hours (8.275 days) Removal In Wastewater Treatment: Total removal: 3.79 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 1.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.8 893 1000 Water 43.8 360 1000 Soil 43.3 720 1000 Sediment 0.0813 3.24e+003 0 Persistence Time: 325 hr
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