Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2R,3aR,5R,6S,8Z,10aR)-6-Bromo-2-[(1R)-3-bromopropadienyl]-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
CC[C@@H]1[C@H](C/C=C\C[C@@H]2[C@H](O1)C[C@@H](O2)C=C=CBr)Br
InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11-,12-,13+,14+,15+/m0/s1
MFIOGNKPHIMUQN-FRRZSYBSSA-N
CSID:552314, http://www.chemspider.com/Chemical-Structure.552314.html (accessed 15:14, Jun 16, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.37 (Adapted Stein & Brown method) Melting Pt (deg C): 129.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-006 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 0.5946 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.216 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 : 8.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.037E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -5.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3732 (weeks-months) Biowin4 (Primary Survey Model) : 3.3333 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0620 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5293 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): 0.00515 Pa (3.86E-005 mm Hg) Log Koa (Koawin est ): 9.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000583 Octanol/air (Koa) model: 0.0018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0206 Mackay model : 0.0446 Octanol/air (Koa) model: 0.126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1889 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.013651 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.374 Hrs Fraction sorbed to airborne particulates (phi): 0.0326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 552.6 Log Koc: 2.742 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 = 2.691 (BCF = 490.5) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 8.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.382E+004 hours (575.9 days) Half-Life from Model Lake : 1.509E+005 hours (6289 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.0339 0.879 1000 Water 15.5 900 1000 Soil 75.3 1.8e+003 1000 Sediment 9.22 8.1e+003 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight