Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2S,3R,4S,5E,8S)-9-(1,3-Benzothiazol-2-ylsulfanyl)-3-methoxy-4,6,8-trimethyl-5-nonen-2-ol
n1c2ccccc2sc1SC[C@@H](C)CC(=C/[C@H](C)[C@@H](OC)[C@@H](O)C)/C
InChI=1S/C20H29NO2S2/c1-13(11-15(3)19(23-5)16(4)22)10-14(2)12-24-20-21-17-8-6-7-9-18(17)25-20/h6-9,11,14-16,19,22H,10,12H2,1-5H3/b13-11+/t14-,15-,16-,19+/m0/s1
QCQYNONQDCVJAG-YUAVYZMJSA-N
CSID:8675353, http://www.chemspider.com/Chemical-Structure.8675353.html (accessed 12:58, Jul 3, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.84 (Adapted Stein & Brown method) Melting Pt (deg C): 192.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-011 (Modified Grain method) Subcooled liquid VP: 9.45E-010 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): 0.03436 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.398E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3782 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5116 (weeks-months) Biowin4 (Primary Survey Model) : 3.4198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3172 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7529 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): 1.26E-007 Pa (9.45E-010 mm Hg) Log Koa (Koawin est ): 17.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 4.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.3229 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.472E+004 Log Koc: 4.168 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 = 3.227 (BCF = 1685) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.046E+010 hours (4.36E+008 days) Half-Life from Model Lake : 1.142E+011 hours (4.757E+009 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000509 0.445 1000 Water 3.52 900 1000 Soil 48.9 1.8e+003 1000 Sediment 47.5 8.1e+003 0 Persistence Time: 3.24e+003 hr
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