Try beta.chemspider
- 1 of 2 defined stereocentres
(6R)-15-Methyl-2,4-tricosadiyne-1,6-diol
O[C@H](CCCCCCCCC(C)CCCCCCCC)C#CC#CCO
InChI=1S/C24H42O2/c1-3-4-5-6-9-13-18-23(2)19-14-10-7-8-11-15-20-24(26)21-16-12-17-22-25/h23-26H,3-11,13-15,18-20,22H2,1-2H3/t23?,24-/m1/s1
VJTDCONECWWPIO-XMMISQBUSA-N
CSID:9914682, http://www.chemspider.com/Chemical-Structure.9914682.html (accessed 04:47, Apr 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.81 (Adapted Stein & Brown method) Melting Pt (deg C): 197.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.0002544 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.932E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -4.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.8742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0161 (weeks ) Biowin4 (Primary Survey Model) : 3.8526 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6458 Biowin6 (MITI Non-Linear Model): 0.6851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7089 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): 8.92E-008 Pa (6.69E-010 mm Hg) Log Koa (Koawin est ): 12.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.6 Octanol/air (Koa) model: 1.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3018 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.181E+004 Log Koc: 4.339 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 = 1.173 (BCF = 14.89) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 1.87E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 598.1 hours (24.92 days) Half-Life from Model Lake : 6685 hours (278.5 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.08 2.41 1000 Water 3.68 360 1000 Soil 29.4 720 1000 Sediment 66.8 3.24e+003 0 Persistence Time: 1.27e+003 hr
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