Try beta.chemspider
3-Methylbutanenitrile
CC(C)CC#N
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
QHDRKFYEGYYIIK-UHFFFAOYSA-N
CSID:11743, http://www.chemspider.com/Chemical-Structure.11743.html (accessed 03:32, Apr 28, 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) = 1.25 Log Kow (Exper. database match) = 1.07 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 129.33 (Adapted Stein & Brown method) Melting Pt (deg C): -57.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.2 (Mean VP of Antoine & Grain methods) MP (exp database): -101 deg C BP (exp database): 127.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8546 log Kow used: 1.07 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-005 atm-m3/mole Group Method: 9.09E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.434E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (exp database) Log Kaw used: -2.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0150 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9331 (weeks ) Biowin4 (Primary Survey Model) : 3.6626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5360 Biowin6 (MITI Non-Linear Model): 0.6744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 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): 1.39E+003 Pa (10.4 mm Hg) Log Koa (Koawin est ): 3.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-009 Octanol/air (Koa) model: 9.86E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-008 Mackay model : 1.73E-007 Octanol/air (Koa) model: 7.89E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7856 E-12 cm3/molecule-sec Half-Life = 13.614 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.67 Log Koc: 1.374 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 = 0.124 (BCF = 1.33) log Kow used: 1.07 (expkow database) Volatilization from Water: Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.803 hours Half-Life from Model Lake : 150.7 hours (6.278 days) Removal In Wastewater Treatment: Total removal: 6.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 4.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.9 327 1000 Water 40.5 360 1000 Soil 44.5 720 1000 Sediment 0.0824 3.24e+003 0 Persistence Time: 293 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight