Try beta.chemspider
5-Isopropyl-1,3,5-dithiazinane
CC(C)N1CSCSC1
InChI=1S/C6H13NS2/c1-6(2)7-3-8-5-9-4-7/h6H,3-5H2,1-2H3
OBCQNGGOSQKNDR-UHFFFAOYSA-N
CSID:2768528, http://www.chemspider.com/Chemical-Structure.2768528.html (accessed 06:01, Apr 26, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.43 (Adapted Stein & Brown method) Melting Pt (deg C): 38.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0854 (Modified Grain method) Subcooled liquid VP: 0.114 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): 5.122e+004 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1599e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -1.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4645 Biowin2 (Non-Linear Model) : 0.1776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5835 (weeks-months) Biowin4 (Primary Survey Model) : 3.3241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1508 Biowin6 (MITI Non-Linear Model): 0.0847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9238 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): 15.2 Pa (0.114 mm Hg) Log Koa (Koawin est ): 2.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-007 Octanol/air (Koa) model: 2.31E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-006 Mackay model : 1.58E-005 Octanol/air (Koa) model: 1.85E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.1058 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.494 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 346.5 Log Koc: 2.540 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 = 0.309 (BCF = 2.036) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 0.000532 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.71 hours Half-Life from Model Lake : 136.7 hours (5.697 days) Removal In Wastewater Treatment: Total removal: 20.52 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.54 percent Total to Air: 18.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.609 0.917 1000 Water 61.9 900 1000 Soil 37.4 1.8e+003 1000 Sediment 0.143 8.1e+003 0 Persistence Time: 169 hr
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