Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,5Z)-3-(Benzyloxy)-2,2,6-trimethyl-7-(phenylsulfanyl)-5-heptenal
O=CC(C)(C)[C@@H](OCc1ccccc1)C\C=C(/CSc2ccccc2)C
InChI=1S/C23H28O2S/c1-19(17-26-21-12-8-5-9-13-21)14-15-22(23(2,3)18-24)25-16-20-10-6-4-7-11-20/h4-14,18,22H,15-17H2,1-3H3/b19-14-/t22-/m0/s1
YTYLYGYALQTEDK-DJAVKIJBSA-N
CSID:8243172, http://www.chemspider.com/Chemical-Structure.8243172.html (accessed 06:24, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.84 (Adapted Stein & Brown method) Melting Pt (deg C): 166.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 3.73E-007 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): 0.02821 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083977 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.235E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -7.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5816 Biowin2 (Non-Linear Model) : 0.9678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2303 (months ) Biowin4 (Primary Survey Model) : 3.3593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1783 Biowin6 (MITI Non-Linear Model): 0.0409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5842 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): 4.97E-005 Pa (3.73E-007 mm Hg) Log Koa (Koawin est ): 13.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0603 Octanol/air (Koa) model: 5.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.685 Mackay model : 0.828 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.1717 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.463E+004 Log Koc: 4.810 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 = 4.015 (BCF = 1.035e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.204E+005 hours (3.418E+004 days) Half-Life from Model Lake : 8.95E+006 hours (3.729E+005 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00368 0.429 1000 Water 2.52 1.44e+003 1000 Soil 39.3 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 4.26e+003 hr
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