3-(Hexylsulfanyl)butanenitrile
N#CCC(SCCCCCC)C
InChI=1S/C10H19NS/c1-3-4-5-6-9-12-10(2)7-8-11/h10H,3-7,9H2,1-2H3
YYMBCPMNBRHKJT-UHFFFAOYSA-N
CSID:8854446, http://www.chemspider.com/Chemical-Structure.8854446.html (accessed 10:15, Mar 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.47 (Adapted Stein & Brown method) Melting Pt (deg C): 22.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00519 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 42.37 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.987E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -4.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0747 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0056 (weeks ) Biowin4 (Primary Survey Model) : 3.7842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4791 Biowin6 (MITI Non-Linear Model): 0.4814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3493 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): 0.692 Pa (0.00519 mm Hg) Log Koa (Koawin est ): 7.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E-006 Octanol/air (Koa) model: 5.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000347 Octanol/air (Koa) model: 0.000414 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4174 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.969 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 976 Log Koc: 2.989 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 = 1.845 (BCF = 70) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 2.37E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 337.7 hours (14.07 days) Half-Life from Model Lake : 3798 hours (158.3 days) Removal In Wastewater Treatment: Total removal: 9.50 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.22 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.17 13.9 1000 Water 24.5 360 1000 Soil 73.6 720 1000 Sediment 0.742 3.24e+003 0 Persistence Time: 471 hr
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