1,3-Dimethoxy-8-[methoxy(methylsulfanyl)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl pivalate
O=C(Oc1c(OC)cc2c(c1OC)C(CCC2)C(OC)SC)C(C)(C)C
InChI=1S/C20H30O5S/c1-20(2,3)19(21)25-16-14(22-4)11-12-9-8-10-13(18(24-6)26-7)15(12)17(16)23-5/h11,13,18H,8-10H2,1-7H3
BYRUBSFXAKOCCS-UHFFFAOYSA-N
CSID:8723344, http://www.chemspider.com/Chemical-Structure.8723344.html (accessed 09:47, Apr 19, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.97 (Adapted Stein & Brown method) Melting Pt (deg C): 162.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-008 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.3492 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.138E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -8.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5815 Biowin2 (Non-Linear Model) : 0.8961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0073 (months ) Biowin4 (Primary Survey Model) : 3.3788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3119 Biowin6 (MITI Non-Linear Model): 0.0858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4890 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): 0.000217 Pa (1.63E-006 mm Hg) Log Koa (Koawin est ): 13.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0138 Octanol/air (Koa) model: 3.96 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.333 Mackay model : 0.525 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.1968 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.609 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1958 Log Koc: 3.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.352E-002 L/mol-sec Kb Half-Life at pH 8: 239.322 days Kb Half-Life at pH 7: 6.552 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.952 (BCF = 896.2) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 8.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+007 hours (5.728E+005 days) Half-Life from Model Lake : 1.5E+008 hours (6.248E+006 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.000552 0.787 1000 Water 7.16 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight