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2-Chloro-4-methoxy-1-methylbenzene
CC1=C(C=C(C=C1)OC)Cl
InChI=1S/C8H9ClO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,1-2H3
ZMZVVVASCILFJL-UHFFFAOYSA-N
CSID:5324639, http://www.chemspider.com/Chemical-Structure.5324639.html (accessed 10:57, Apr 25, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.77 (Adapted Stein & Brown method) Melting Pt (deg C): 7.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.299 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 115.3 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-004 atm-m3/mole Group Method: 3.97E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.344E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -1.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6771 Biowin2 (Non-Linear Model) : 0.8313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5135 (weeks-months) Biowin4 (Primary Survey Model) : 3.4650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5141 Biowin6 (MITI Non-Linear Model): 0.4489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1258 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): 36.5 Pa (0.274 mm Hg) Log Koa (Koawin est ): 5.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-008 Octanol/air (Koa) model: 4.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.97E-006 Mackay model : 6.57E-006 Octanol/air (Koa) model: 3.43E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5095 E-12 cm3/molecule-sec Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.77E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.4 Log Koc: 2.499 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 = 1.815 (BCF = 65.25) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.462 hours Half-Life from Model Lake : 120.9 hours (5.037 days) Removal In Wastewater Treatment: Total removal: 63.23 percent Total biodegradation: 0.08 percent Total sludge adsorption: 6.04 percent Total to Air: 57.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.34 13.2 1000 Water 22.7 900 1000 Soil 73 1.8e+003 1000 Sediment 0.957 8.1e+003 0 Persistence Time: 360 hr
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