Try beta.chemspider
1,1',1''-[(3-Bromopropoxy)methanetriyl]tribenzene
BrCCCOC(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C22H21BrO/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2
KVEYKXOUXTYREU-UHFFFAOYSA-N
CSID:8560607, http://www.chemspider.com/Chemical-Structure.8560607.html (accessed 14:47, Aug 1, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.30 (Adapted Stein & Brown method) Melting Pt (deg C): 164.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-008 (Modified Grain method) Subcooled liquid VP: 9.05E-007 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): 0.01353 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -5.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3728 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2307 (months ) Biowin4 (Primary Survey Model) : 3.1845 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0151 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0953 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): 0.000121 Pa (9.05E-007 mm Hg) Log Koa (Koawin est ): 11.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0249 Octanol/air (Koa) model: 0.164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.473 Mackay model : 0.665 Octanol/air (Koa) model: 0.929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7205 E-12 cm3/molecule-sec Half-Life = 0.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.719E+005 Log Koc: 5.674 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 = 4.232 (BCF = 1.705e+004) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 9.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+004 hours (517.3 days) Half-Life from Model Lake : 1.356E+005 hours (5650 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0726 11.8 1000 Water 1.96 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight