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2-(7-Bromo-6-methylpentacyclo[6.3.0.0~2,6~.0~3,10~.0~5,9~]undec-4-yl)-1,3-dioxolane
CC12C3C4CC5C3C(C1C5C4C2Br)C6OCCO6
InChI=1S/C15H19BrO2/c1-15-11-6-4-5-7(9(6)13(15)16)12(15)10(8(5)11)14-17-2-3-18-14/h5-14H,2-4H2,1H3
VJSDVKZQZQTYPX-UHFFFAOYSA-N
CSID:3342793, http://www.chemspider.com/Chemical-Structure.3342793.html (accessed 03:45, Jul 4, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.49 (Adapted Stein & Brown method) Melting Pt (deg C): 113.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000108 (Modified Grain method) Subcooled liquid VP: 0.000795 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): 21.42 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-006 atm-m3/mole Group Method: 4.99E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.065E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -4.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3254 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3109 (weeks-months) Biowin4 (Primary Survey Model) : 3.2612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1376 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3013 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): 0.106 Pa (0.000795 mm Hg) Log Koa (Koawin est ): 7.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E-005 Octanol/air (Koa) model: 6.62E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00102 Mackay model : 0.00226 Octanol/air (Koa) model: 0.000529 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1501 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 554.2 Log Koc: 2.744 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 = 1.728 (BCF = 53.42) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 808.7 hours (33.7 days) Half-Life from Model Lake : 8970 hours (373.8 days) Removal In Wastewater Treatment: Total removal: 7.25 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.377 9.46 1000 Water 18.8 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.601 8.1e+003 0 Persistence Time: 1.05e+003 hr
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