Try beta.chemspider
1-[(4-Methylphenyl)sulfanyl]-2-dodecanone
O=C(CSc1ccc(cc1)C)CCCCCCCCCC
InChI=1S/C19H30OS/c1-3-4-5-6-7-8-9-10-11-18(20)16-21-19-14-12-17(2)13-15-19/h12-15H,3-11,16H2,1-2H3
OCJFERNVIQITRC-UHFFFAOYSA-N
CSID:9430265, http://www.chemspider.com/Chemical-Structure.9430265.html (accessed 15:42, May 21, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.27 (Adapted Stein & Brown method) Melting Pt (deg C): 134.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-007 (Modified Grain method) Subcooled liquid VP: 1.21E-005 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): 0.03203 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0085567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -4.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7716 Biowin2 (Non-Linear Model) : 0.6511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7228 (weeks-months) Biowin4 (Primary Survey Model) : 3.5838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4869 Biowin6 (MITI Non-Linear Model): 0.4044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4467 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 10.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1462 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.451E+004 Log Koc: 4.810 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 = 2.800 (BCF = 631) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 689.7 hours (28.74 days) Half-Life from Model Lake : 7671 hours (319.6 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.64 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 7.1 1000 Water 2.67 900 1000 Soil 31.1 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight