Try beta.chemspider
- Double-bond stereo
2-[(8Z,11Z)-8,11-Heptadecadien-1-yl]furan
CCCCC/C=C\C/C=C\CCCCCCCc1ccco1
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h6-7,9-10,17,19-20H,2-5,8,11-16,18H2,1H3/b7-6-,10-9-
LFPVJLHXKMXHPL-HZJYTTRNSA-N
CSID:8036921, http://www.chemspider.com/Chemical-Structure.8036921.html (accessed 19:31, Apr 24, 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) = 9.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.76 (Adapted Stein & Brown method) Melting Pt (deg C): 100.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-006 (Modified Grain method) Subcooled liquid VP: 4.22E-005 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): 0.0001259 log Kow used: 9.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.437E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.34 (KowWin est) Log Kaw used: 1.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7666 Biowin2 (Non-Linear Model) : 0.7566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7542 (weeks ) Biowin4 (Primary Survey Model) : 3.6118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3499 Biowin6 (MITI Non-Linear Model): 0.2472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0225 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): 0.00563 Pa (4.22E-005 mm Hg) Log Koa (Koawin est ): 8.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000533 Octanol/air (Koa) model: 3.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0189 Mackay model : 0.0409 Octanol/air (Koa) model: 0.00245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.0243 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 244.2243 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.526 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0299 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.729E+006 Log Koc: 6.436 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 = 0.500 (BCF = 3.162) log Kow used: 9.34 (estimated) Volatilization from Water: Henry LC: 0.427 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.777 hours Half-Life from Model Lake : 165.2 hours (6.884 days) Removal In Wastewater Treatment: Total removal: 94.06 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.021 0.544 1000 Water 3.75 360 1000 Soil 28 720 1000 Sediment 68.2 3.24e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight