Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1E,6R,8R)-1-Chloro-1-tridecene-6,8-diol
O[C@@H](C[C@H](O)CCCCC)CCC\C=C\Cl
InChI=1S/C13H25ClO2/c1-2-3-5-8-12(15)11-13(16)9-6-4-7-10-14/h7,10,12-13,15-16H,2-6,8-9,11H2,1H3/b10-7+/t12-,13-/m1/s1
DOJFCHNSBVYWMU-ILGUYDGLSA-N
CSID:9282853, http://www.chemspider.com/Chemical-Structure.9282853.html (accessed 23:20, Jun 26, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.42 (Adapted Stein & Brown method) Melting Pt (deg C): 82.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-006 (Modified Grain method) Subcooled liquid VP: 5.16E-006 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): 5.35 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-006 atm-m3/mole Group Method: 7.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.995E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -4.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9436 Biowin2 (Non-Linear Model) : 0.8458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0945 (weeks ) Biowin4 (Primary Survey Model) : 3.9161 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6021 Biowin6 (MITI Non-Linear Model): 0.5063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4188 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000688 Pa (5.16E-006 mm Hg) Log Koa (Koawin est ): 8.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00436 Octanol/air (Koa) model: 7.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 0.00576 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.6124 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.2084 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.87 Log Koc: 1.680 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 = 1.593 (BCF = 39.17) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 586.1 hours (24.42 days) Half-Life from Model Lake : 6526 hours (271.9 days) Removal In Wastewater Treatment: Total removal: 44.22 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.74 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.493 5.79 1000 Water 22.4 360 1000 Soil 71.8 720 1000 Sediment 5.28 3.24e+003 0 Persistence Time: 500 hr
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