Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,9R,10R)-4,6-Heptadecadiyne-3,9,10-triol
CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](CC)O)O)O
InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1
ZEWGSHDZCDJZJF-GVDBMIGSSA-N
CSID:115302, http://www.chemspider.com/Chemical-Structure.115302.html (accessed 10:53, May 4, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.54 (Adapted Stein & Brown method) Melting Pt (deg C): 172.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-010 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 13.86 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 504.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.944E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -6.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1987 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3577 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1006 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6055 Biowin6 (MITI Non-Linear Model): 0.6499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4679 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 9.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 0.00242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.3631 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.163 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 496.6 Log Koc: 2.696 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 = 2.060 (BCF = 114.7) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 9.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.04E+005 hours (4332 days) Half-Life from Model Lake : 1.134E+006 hours (4.726E+004 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.329 2.32 1000 Water 26.1 208 1000 Soil 72.6 416 1000 Sediment 0.916 1.87e+003 0 Persistence Time: 298 hr
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