Try beta.chemspider
4-(2-Iodophenyl)-9-methylpentadecanoic acid
CCCCCCC(C)CCCCC(CCC(=O)O)c1ccccc1I
InChI=1S/C22H35IO2/c1-3-4-5-6-11-18(2)12-7-8-13-19(16-17-22(24)25)20-14-9-10-15-21(20)23/h9-10,14-15,18-19H,3-8,11-13,16-17H2,1-2H3,(H,24,25)
CCLQHDIYNGMOFJ-UHFFFAOYSA-N
CSID:19981263, http://www.chemspider.com/Chemical-Structure.19981263.html (accessed 05:34, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.95 (Adapted Stein & Brown method) Melting Pt (deg C): 190.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 9.86E-008 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): 1.736e-005 log Kow used: 9.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5106e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-007 atm-m3/mole Group Method: 2.87E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.254E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.69 (KowWin est) Log Kaw used: -4.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0065 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7293 (weeks-months) Biowin4 (Primary Survey Model) : 3.6454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3377 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2029 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): 1.31E-005 Pa (9.86E-008 mm Hg) Log Koa (Koawin est ): 14.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 54.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.9995 E-12 cm3/molecule-sec Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.882E+005 Log Koc: 5.275 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 = 0.500 (BCF = 3.162) log Kow used: 9.69 (estimated) Volatilization from Water: Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4370 hours (182.1 days) Half-Life from Model Lake : 4.785E+004 hours (1994 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0981 11.2 1000 Water 1.79 900 1000 Soil 32.1 1.8e+003 1000 Sediment 66 8.1e+003 0 Persistence Time: 3.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight