Try beta.chemspider
(1-Bromo-2-propen-1-ylidene)cyclohexane
Br/C(C=C)=C1/CCCCC1
InChI=1S/C9H13Br/c1-2-9(10)8-6-4-3-5-7-8/h2H,1,3-7H2
BKDIDSCXFCJNJE-UHFFFAOYSA-N
CSID:9531042, http://www.chemspider.com/Chemical-Structure.9531042.html (accessed 01:53, Jul 7, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.44 (Adapted Stein & Brown method) Melting Pt (deg C): -0.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.193 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.814 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: 0.206 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6056 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7837 (weeks ) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3278 Biowin6 (MITI Non-Linear Model): 0.0712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3745 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): 24 Pa (0.18 mm Hg) Log Koa (Koawin est ): 4.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E-007 Octanol/air (Koa) model: 8.59E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.51E-006 Mackay model : 1E-005 Octanol/air (Koa) model: 6.87E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9368 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.295 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.791150 E-17 cm3/molecule-sec Half-Life = 0.239 Days (at 7E11 mol/cm3) Half-Life = 5.741 Hrs Fraction sorbed to airborne particulates (phi): 7.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 2.955 (BCF = 902) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 0.0393 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468 hours Half-Life from Model Lake : 134.9 hours (5.622 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 44.69 percent Total to Air: 51.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.534 2.55 1000 Water 16.5 360 1000 Soil 72 720 1000 Sediment 10.9 3.24e+003 0 Persistence Time: 370 hr
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