Try beta.chemspider
- 2 of 2 defined stereocentres
{(1S,6S)-6-(Benzyloxy)-1-methyl-3-[(phenylsulfanyl)methyl]-2-cyclohexen-1-yl}acetaldehyde
O=CC[C@]2(/C=C(\CC[C@@H]2OCc1ccccc1)CSc3ccccc3)C
InChI=1S/C23H26O2S/c1-23(14-15-24)16-20(18-26-21-10-6-3-7-11-21)12-13-22(23)25-17-19-8-4-2-5-9-19/h2-11,15-16,22H,12-14,17-18H2,1H3/t22-,23-/m0/s1
PIIHFJJLMJRKAK-GOTSBHOMSA-N
CSID:9221960, http://www.chemspider.com/Chemical-Structure.9221960.html (accessed 01:16, Apr 30, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.23 (Adapted Stein & Brown method) Melting Pt (deg C): 181.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-009 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.0362 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.079919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.049E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -7.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5826 Biowin2 (Non-Linear Model) : 0.9686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2348 (months ) Biowin4 (Primary Survey Model) : 3.3622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.0634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4598 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): 2.17E-005 Pa (1.63E-007 mm Hg) Log Koa (Koawin est ): 13.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.138 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.833 Mackay model : 0.917 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.5527 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.1E+004 Log Koc: 4.908 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 = 3.928 (BCF = 8477) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 6.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856E+006 hours (7.732E+004 days) Half-Life from Model Lake : 2.025E+007 hours (8.435E+005 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.00634 1.12 1000 Water 2.66 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 4.45e+003 hr
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