Try beta.chemspider
1-(4-Iodophenoxy)-3,5-dimethylbenzene
Ic2ccc(Oc1cc(cc(c1)C)C)cc2
InChI=1S/C14H13IO/c1-10-7-11(2)9-14(8-10)16-13-5-3-12(15)4-6-13/h3-9H,1-2H3
JRMWKPITMLZFIH-UHFFFAOYSA-N
CSID:9719121, http://www.chemspider.com/Chemical-Structure.9719121.html (accessed 23:57, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.85 (Adapted Stein & Brown method) Melting Pt (deg C): 110.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000101 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): 0.03607 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-005 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.715E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -2.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0759 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2301 (months ) Biowin4 (Primary Survey Model) : 3.1930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3006 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3975 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): 0.0135 Pa (0.000101 mm Hg) Log Koa (Koawin est ): 9.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000223 Octanol/air (Koa) model: 0.000368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00798 Mackay model : 0.0175 Octanol/air (Koa) model: 0.0286 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3000 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.702 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+004 Log Koc: 4.038 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 = 4.160 (BCF = 1.444e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.17 hours Half-Life from Model Lake : 283.8 hours (11.82 days) Removal In Wastewater Treatment: Total removal: 93.12 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.109 9.4 1000 Water 2.19 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.4 1.3e+004 0 Persistence Time: 3.94e+003 hr
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