Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2R,7S)-7-(Benzyloxy)-2-(1-heptyn-1-yl)-7-methyl-3-(phenylsulfonyl)-3-cyclohepten-1-ol
O=S(=O)(C/2=C/CC[C@](OCc1ccccc1)([C@@H](O)[C@H]\2C#CCCCCC)C)c3ccccc3
InChI=1S/C28H34O4S/c1-3-4-5-6-13-19-25-26(33(30,31)24-17-11-8-12-18-24)20-14-21-28(2,27(25)29)32-22-23-15-9-7-10-16-23/h7-12,15-18,20,25,27,29H,3-6,14,21-22H2,1-2H3/t25-,27-,28-/m0/s1
BHSUAKAKSAAIRG-MYKRZTLLSA-N
CSID:8429478, http://www.chemspider.com/Chemical-Structure.8429478.html (accessed 02:37, Jun 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.58 (Adapted Stein & Brown method) Melting Pt (deg C): 255.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-016 (Modified Grain method) Subcooled liquid VP: 2.52E-013 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): 0.01678 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.792E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5174 Biowin2 (Non-Linear Model) : 0.0988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4495 (weeks-months) Biowin4 (Primary Survey Model) : 3.4196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1504 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7555 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): 3.36E-011 Pa (2.52E-013 mm Hg) Log Koa (Koawin est ): 16.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+004 Octanol/air (Koa) model: 1.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.5532 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.95E+005 Log Koc: 5.290 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 = 3.667 (BCF = 4642) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.874E+009 hours (2.864E+008 days) Half-Life from Model Lake : 7.499E+010 hours (3.124E+009 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.0232 1.08 1000 Water 5.89 900 1000 Soil 42.7 1.8e+003 1000 Sediment 51.4 8.1e+003 0 Persistence Time: 2.11e+003 hr
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