- Double-bond stereo
- 5 of 6 defined stereocentres
(1R,3R,5Z,6S,7R,9R)-5-(1-Bromopropylidene)-9-[(1S,2Z)-1-chloro-2-penten-4-yn-1-yl]-4,8-dioxatricyclo[4.2.1.0~3,7~]nonane
CC/C(=C/1\[C@H]2[C@H]([C@H]3C[C@H]([C@@H]2O3)O1)[C@H](/C=C\C#C)Cl)/Br
InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8-/t9-,10?,11+,12-,13+,15-/m0/s1
AYFFHUILZXJDLN-HKQBTBAJSA-N
CSID:558797, http://www.chemspider.com/Chemical-Structure.558797.html (accessed 03:32, Mar 19, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.47 (Adapted Stein & Brown method) Melting Pt (deg C): 124.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-006 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 11.7 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.504 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 : 2.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.110E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -5.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2683 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2782 (weeks-months) Biowin4 (Primary Survey Model) : 3.2672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1160 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3768 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): 0.00713 Pa (5.35E-005 mm Hg) Log Koa (Koawin est ): 8.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000421 Octanol/air (Koa) model: 4.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0325 Octanol/air (Koa) model: 0.00383 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0040 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.5128 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.747374 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.316124 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.785 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.355 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 932.7 Log Koc: 2.970 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 = 1.790 (BCF = 61.71) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5121 hours (213.4 days) Half-Life from Model Lake : 5.603E+004 hours (2334 days) Removal In Wastewater Treatment: Total removal: 8.21 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0639 1.45 1000 Water 18.6 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.714 8.1e+003 0 Persistence Time: 1.05e+003 hr
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