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3-Methoxy-3-[4-(methylsulfanyl)phenyl]-1,2-dioxaspiro[5.6]dodec-4-ene
COC1(C=CC2(CCCCCC2)OO1)C3=CC=C(C=C3)SC
InChI=1S/C18H24O3S/c1-19-18(15-7-9-16(22-2)10-8-15)14-13-17(20-21-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3
YDKIPFQCLCBTGV-UHFFFAOYSA-N
CSID:8743119, http://www.chemspider.com/Chemical-Structure.8743119.html (accessed 06:55, Jul 6, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.13 (Adapted Stein & Brown method) Melting Pt (deg C): 147.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-007 (Modified Grain method) Subcooled liquid VP: 8.25E-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): 0.0438 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -5.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1202 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0581 (months ) Biowin4 (Primary Survey Model) : 3.0688 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0599 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4976 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): 0.0011 Pa (8.25E-006 mm Hg) Log Koa (Koawin est ): 11.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00273 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0897 Mackay model : 0.179 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.8493 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.568 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+005 Log Koc: 5.059 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 = 4.103 (BCF = 1.269e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 9.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+004 hours (440.3 days) Half-Life from Model Lake : 1.154E+005 hours (4809 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.0301 3.08 1000 Water 2.33 1.44e+003 1000 Soil 35.8 2.88e+003 1000 Sediment 61.8 1.3e+004 0 Persistence Time: 4.22e+003 hr
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