- Double-bond stereo
- 2 of 2 defined stereocentres
(3S,4S,7Z)-7-[(4E,8E)-11-(3-Furyl)-4,8-dimethyl-4,8-undecadien-1-ylidene]-4-hydroxy-3-methyl-2-oxocanone
C[C@H]1[C@H](CC/C(=C/CC/C(=C/CC/C(=C/CCc2ccoc2)/C)/C)/COC1=O)O
InChI=1S/C25H36O4/c1-19(7-4-8-20(2)10-6-12-23-15-16-28-17-23)9-5-11-22-13-14-24(26)21(3)25(27)29-18-22/h7,10-11,15-17,21,24,26H,4-6,8-9,12-14,18H2,1-3H3/b19-7+,20-10+,22-11-/t21-,24-/m0/s1
VRWCUJQWBMHNBO-MJGZZVEBSA-N
CSID:555081, http://www.chemspider.com/Chemical-Structure.555081.html (accessed 02:48, Nov 29, 2023)
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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.93 (Adapted Stein & Brown method) Melting Pt (deg C): 212.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-013 (Modified Grain method) Subcooled liquid VP: 3.21E-011 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): 0.009709 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -5.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9444 Biowin2 (Non-Linear Model) : 0.9567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5393 (weeks-months) Biowin4 (Primary Survey Model) : 3.5597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3452 Biowin6 (MITI Non-Linear Model): 0.0685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1221 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): 4.28E-009 Pa (3.21E-011 mm Hg) Log Koa (Koawin est ): 12.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 701 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.8772 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.061 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min 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 : 1.636E+005 Log Koc: 5.214 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 = 4.766 (BCF = 5.835e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 4.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.804E+004 hours (1168 days) Half-Life from Model Lake : 3.06E+005 hours (1.275E+004 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00255 0.162 1000 Water 2.14 900 1000 Soil 28.9 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight