Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3Z,5S)-5-(Hydroxymethyl)-3-[(9Z)-9-octadecen-1-ylidene]-5-[(Z)-(2-oxodihydro-3(2H)-furanylidene)methyl]dihydro-2(3H)-furanone
CCCCCCCC/C=C\CCCCCCC/C=C\1/C[C@@](OC1=O)(CO)/C=C\2/CCOC2=O
InChI=1S/C28H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-28(23-29,33-27(24)31)22-25-19-20-32-26(25)30/h9-10,18,22,29H,2-8,11-17,19-21,23H2,1H3/b10-9-,24-18-,25-22-/t28-/m0/s1
BUPJTRCQJZCMHE-HBBUZRJCSA-N
CSID:8917977, http://www.chemspider.com/Chemical-Structure.8917977.html (accessed 06:39, Apr 30, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.64 (Adapted Stein & Brown method) Melting Pt (deg C): 268.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-017 (Modified Grain method) Subcooled liquid VP: 3.27E-014 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): 0.006958 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00033987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.950E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -7.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9598 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7078 (weeks-months) Biowin4 (Primary Survey Model) : 3.8861 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0835 Biowin6 (MITI Non-Linear Model): 0.9431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3167 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): 4.36E-012 Pa (3.27E-014 mm Hg) Log Koa (Koawin est ): 14.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+005 Octanol/air (Koa) model: 63.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.9308 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 150.5308 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.113E+005 Log Koc: 5.046 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 = 3.005 (BCF = 1013) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 5.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.323E+006 hours (9.678E+004 days) Half-Life from Model Lake : 2.534E+007 hours (1.056E+006 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0116 0.746 1000 Water 2.32 900 1000 Soil 29.9 1.8e+003 1000 Sediment 67.7 8.1e+003 0 Persistence Time: 2.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight