- Double-bond stereo
- 2 of 2 defined stereocentres
(10E,12S,13R,14E)-13-Hydroxy-12-methyl-11-(methylsulfanyl)-15-phenyl-10,14-pentadecadien-5-one
CCCCC(=O)CCCCC=C(C(C)C(C=Cc1ccccc1)O)SC
InChI=1S/C23H34O2S/c1-4-5-14-21(24)15-10-7-11-16-23(26-3)19(2)22(25)18-17-20-12-8-6-9-13-20/h6,8-9,12-13,16-19,22,25H,4-5,7,10-11,14-15H2,1-3H3/b18-17+,23-16+/t19-,22+/m0/s1
BRRISMUZYBXNDV-LBNOZVDSSA-N
CSID:9189419, http://www.chemspider.com/Chemical-Structure.9189419.html (accessed 18:15, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.38 (Adapted Stein & Brown method) Melting Pt (deg C): 176.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-011 (Modified Grain method) Subcooled liquid VP: 1.59E-009 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): 0.01969 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.054E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -8.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9713 Biowin2 (Non-Linear Model) : 0.8805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8292 (weeks ) Biowin4 (Primary Survey Model) : 3.6885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1821 Biowin6 (MITI Non-Linear Model): 0.0522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6088 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 14.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.5011 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 181.1011 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.740 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.218750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.506E+004 Log Koc: 4.545 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 = 1.972 (BCF = 93.8) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 7.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+007 hours (6.245E+005 days) Half-Life from Model Lake : 1.635E+008 hours (6.813E+006 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.0339 0.838 1000 Water 5.95 360 1000 Soil 34.7 720 1000 Sediment 59.3 3.24e+003 0 Persistence Time: 1.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight