Try beta.chemspider
3-(1,1,2,2,3,3,4,4,5-Nonafluoropentadecyl)-1,2-benzenediol
CCCCCCCCCCC(C(C(C(C(c1cccc(c1O)O)(F)F)(F)F)(F)F)(F)F)F
InChI=1S/C21H27F9O2/c1-2-3-4-5-6-7-8-9-13-16(22)19(25,26)21(29,30)20(27,28)18(23,24)14-11-10-12-15(31)17(14)32/h10-12,16,31-32H,2-9,13H2,1H3
VMZYJBSVZVVCGQ-UHFFFAOYSA-N
CSID:19981015, http://www.chemspider.com/Chemical-Structure.19981015.html (accessed 21:37, Apr 23, 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) = 10.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.07 (Adapted Stein & Brown method) Melting Pt (deg C): 150.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 6.566e-006 log Kow used: 10.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1438e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.182E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.22 (KowWin est) Log Kaw used: -4.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1222 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6957 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2514 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9549 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 14.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 60 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2803 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.613E+008 Log Koc: 8.417 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: 10.22 (estimated) Volatilization from Water: Henry LC: 1.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 776.9 hours (32.37 days) Half-Life from Model Lake : 8660 hours (360.8 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 0.0157 4.12 1000 Water 0.734 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.1e+004 hr
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