Try beta.chemspider
1-(3-Chloropropoxy)-4-fluorobenzene
c1cc(ccc1OCCCCl)F
InChI=1S/C9H10ClFO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
DFFWYMMOMUTKOI-UHFFFAOYSA-N
CSID:66984, http://www.chemspider.com/Chemical-Structure.66984.html (accessed 18:56, Jul 6, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.51 (Adapted Stein & Brown method) Melting Pt (deg C): 17.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 50.17 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-004 atm-m3/mole Group Method: 4.99E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.479E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -2.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1317 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1441 (months ) Biowin4 (Primary Survey Model) : 3.5656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5458 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6957 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): 6.39 Pa (0.0479 mm Hg) Log Koa (Koawin est ): 5.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E-007 Octanol/air (Koa) model: 8.41E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.7E-005 Mackay model : 3.76E-005 Octanol/air (Koa) model: 6.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8796 E-12 cm3/molecule-sec Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1197 Log Koc: 3.078 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 = 2.003 (BCF = 100.7) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 0.000499 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.013 hours Half-Life from Model Lake : 148 hours (6.168 days) Removal In Wastewater Treatment: Total removal: 28.05 percent Total biodegradation: 0.16 percent Total sludge adsorption: 12.00 percent Total to Air: 15.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.922 16.2 1000 Water 9.1 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.803 1.3e+004 0 Persistence Time: 1.19e+003 hr
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