Try beta.chemspider
1-[(4-Isothiocyanatophenyl)sulfonyl]piperidine
c1cc(ccc1N=C=S)S(=O)(=O)N2CCCCC2
InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
PMPSZAXEUCIVDC-UHFFFAOYSA-N
CSID:22265, http://www.chemspider.com/Chemical-Structure.22265.html (accessed 05:46, Jun 1, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.76 (Adapted Stein & Brown method) Melting Pt (deg C): 167.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-007 (Modified Grain method) Subcooled liquid VP: 3.43E-006 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): 9.834 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.421E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -4.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6131 Biowin2 (Non-Linear Model) : 0.2687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5752 (weeks-months) Biowin4 (Primary Survey Model) : 3.4403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0036 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1457 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): 0.000457 Pa (3.43E-006 mm Hg) Log Koa (Koawin est ): 8.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00656 Octanol/air (Koa) model: 0.000111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.344 Octanol/air (Koa) model: 0.00882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0645 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 933.4 Log Koc: 2.970 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 = 2.184 (BCF = 152.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 3.04E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3238 hours (134.9 days) Half-Life from Model Lake : 3.547E+004 hours (1478 days) Removal In Wastewater Treatment: Total removal: 20.09 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.299 9.85 1000 Water 16.2 900 1000 Soil 81.4 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 1.19e+003 hr
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