Heptanenitrile
CCCCCCC#N
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
SDAXRHHPNYTELL-UHFFFAOYSA-N
CSID:11866, http://www.chemspider.com/Chemical-Structure.11866.html (accessed 22:13, Apr 17, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.86 (Adapted Stein & Brown method) Melting Pt (deg C): -22.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.834 (Mean VP of Antoine & Grain methods) BP (exp database): 183 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 623.5 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1245.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-004 atm-m3/mole Group Method: 1.51E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.957E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -2.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1100 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1694 (weeks ) Biowin4 (Primary Survey Model) : 3.8912 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7005 Biowin6 (MITI Non-Linear Model): 0.8477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5687 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): 101 Pa (0.759 mm Hg) Log Koa (Koawin est ): 4.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E-008 Octanol/air (Koa) model: 9.73E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.07E-006 Mackay model : 2.37E-006 Octanol/air (Koa) model: 7.78E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4983 E-12 cm3/molecule-sec Half-Life = 2.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.72E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.05 Log Koc: 1.982 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 = 1.079 (BCF = 11.99) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 0.000151 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.165 hours Half-Life from Model Lake : 144.8 hours (6.032 days) Removal In Wastewater Treatment: Total removal: 9.43 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.43 percent Total to Air: 6.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.06 57.1 1000 Water 26 360 1000 Soil 67.8 720 1000 Sediment 0.136 3.24e+003 0 Persistence Time: 363 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight