Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,4E)-4-Icosen-1-yn-3-ol
CCCCCCCCCCCCCCC/C=C/[C@@H](C#C)O
InChI=1S/C20H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h2,18-21H,3,5-17H2,1H3/b19-18+/t20-/m1/s1
MQUXQBHHZDPZOB-LNEUUDGLSA-N
CSID:4580246, http://www.chemspider.com/Chemical-Structure.4580246.html (accessed 13:01, May 11, 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) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.77 (Adapted Stein & Brown method) Melting Pt (deg C): 117.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.01316 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.597E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -2.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8754 Biowin2 (Non-Linear Model) : 0.8602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0111 (weeks ) Biowin4 (Primary Survey Model) : 3.8242 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6570 Biowin6 (MITI Non-Linear Model): 0.7456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6225 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 10.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 0.0041 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7515 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.3515 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.430 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.003000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.003000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.115 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.847E+004 Log Koc: 4.585 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 = 2.435 (BCF = 272.4) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 6.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.42 hours Half-Life from Model Lake : 333.4 hours (13.89 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0455 1.22 1000 Water 3.83 360 1000 Soil 28.6 720 1000 Sediment 67.5 3.24e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight