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- Double-bond stereo
- 1 of 1 defined stereocentres
(3S)-8-[(1E,3Z)-4-Iodo-1,3-pentadien-1-yl]-2,2-dimethyl-3-[(3-methyl-2-buten-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepine
I\C(=C/C=C/c2cc1OC([C@@H](OC\C=C(/C)C)COc1cc2)(C)C)C
InChI=1S/C21H27IO3/c1-15(2)11-12-23-20-14-24-18-10-9-17(8-6-7-16(3)22)13-19(18)25-21(20,4)5/h6-11,13,20H,12,14H2,1-5H3/b8-6+,16-7-/t20-/m0/s1
HZIPMUXLZGPDPA-BBWHUWOISA-N
CSID:9434575, http://www.chemspider.com/Chemical-Structure.9434575.html (accessed 13:06, May 10, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.24 (Adapted Stein & Brown method) Melting Pt (deg C): 175.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-008 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.01324 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.562E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -3.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6948 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9570 (months ) Biowin4 (Primary Survey Model) : 3.0096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4406 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2370 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): 0.000167 Pa (1.25E-006 mm Hg) Log Koa (Koawin est ): 9.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.018 Octanol/air (Koa) model: 0.000875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.394 Mackay model : 0.59 Octanol/air (Koa) model: 0.0654 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 427.3945 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.019 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.922100 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.732 Min Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 749.5 Log Koc: 2.875 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 = 3.830 (BCF = 6755) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 5.2E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 242.2 hours (10.09 days) Half-Life from Model Lake : 2821 hours (117.5 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00396 0.29 1000 Water 3.45 1.44e+003 1000 Soil 39.4 2.88e+003 1000 Sediment 57.2 1.3e+004 0 Persistence Time: 3.54e+003 hr
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