Try beta.chemspider
(Dodecylsulfanyl)acetonitrile
CCCCCCCCCCCCSCC#N
InChI=1S/C14H27NS/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2-11,13-14H2,1H3
INBMWUQPDJOXCH-UHFFFAOYSA-N
CSID:93920, http://www.chemspider.com/Chemical-Structure.93920.html (accessed 14:39, Jul 6, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.55 (Adapted Stein & Brown method) Melting Pt (deg C): 80.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-005 (Modified Grain method) Subcooled liquid VP: 0.000178 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3918 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.249E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -3.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0480 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8816 (weeks ) Biowin4 (Primary Survey Model) : 3.7033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6589 Biowin6 (MITI Non-Linear Model): 0.7237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7507 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): 0.0237 Pa (0.000178 mm Hg) Log Koa (Koawin est ): 8.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 0.000179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00454 Mackay model : 0.01 Octanol/air (Koa) model: 0.0141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0785 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.286E+004 Log Koc: 4.109 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 = 2.414 (BCF = 259.6) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 7.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 125.2 hours (5.216 days) Half-Life from Model Lake : 1496 hours (62.33 days) Removal In Wastewater Treatment: Total removal: 85.91 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.14 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.624 9.84 1000 Water 14.2 360 1000 Soil 52.1 720 1000 Sediment 33 3.24e+003 0 Persistence Time: 668 hr
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