Try beta.chemspider
4,6,7-Trimethyl-2-propyl-1,3-benzoxathiol-5-ol
CCCC1Oc2c(c(c(c(c2S1)C)O)C)C
InChI=1S/C13H18O2S/c1-5-6-10-15-12-8(3)7(2)11(14)9(4)13(12)16-10/h10,14H,5-6H2,1-4H3
IGGIBRSAGVJGQR-UHFFFAOYSA-N
CSID:113183, http://www.chemspider.com/Chemical-Structure.113183.html (accessed 03:52, Apr 27, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.24 (Adapted Stein & Brown method) Melting Pt (deg C): 127.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-006 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 11.53 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.350E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -7.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0458 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4986 Biowin6 (MITI Non-Linear Model): 0.2945 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0086 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): 0.00436 Pa (3.27E-005 mm Hg) Log Koa (Koawin est ): 12.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000688 Octanol/air (Koa) model: 0.254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0243 Mackay model : 0.0522 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.9398 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.909 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9976 Log Koc: 3.999 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 = 2.867 (BCF = 736.5) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.95E+005 hours (3.729E+004 days) Half-Life from Model Lake : 9.763E+006 hours (4.068E+005 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00582 0.93 1000 Water 10.4 900 1000 Soil 79.1 1.8e+003 1000 Sediment 10.5 8.1e+003 0 Persistence Time: 1.84e+003 hr
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