Try beta.chemspider
3-(2,3-Difluoro-4-propylphenyl)-3'-propoxy-1,1'-bi(cyclobutyl)
Fc1c(ccc(c1F)C3CC(C2CC(OCCC)C2)C3)CCC
InChI=1S/C20H28F2O/c1-3-5-13-6-7-18(20(22)19(13)21)16-9-14(10-16)15-11-17(12-15)23-8-4-2/h6-7,14-17H,3-5,8-12H2,1-2H3
HPSDHNOBJFCPER-UHFFFAOYSA-N
CSID:7994360, http://www.chemspider.com/Chemical-Structure.7994360.html (accessed 17:42, May 20, 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) = 7.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.00 (Adapted Stein & Brown method) Melting Pt (deg C): 112.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-005 (Modified Grain method) Subcooled liquid VP: 0.0001 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): 0.002893 log Kow used: 7.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-004 atm-m3/mole Group Method: 1.23E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.038E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.61 (KowWin est) Log Kaw used: -1.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2640 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5144 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0054 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2581 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): 0.0133 Pa (0.0001 mm Hg) Log Koa (Koawin est ): 9.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 0.000533 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00806 Mackay model : 0.0177 Octanol/air (Koa) model: 0.0409 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8132 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.903E+005 Log Koc: 5.280 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 = 3.980 (BCF = 9539) log Kow used: 7.61 (estimated) Volatilization from Water: Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.38 hours Half-Life from Model Lake : 263.8 hours (10.99 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.041 10.3 1000 Water 0.774 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.05e+004 hr
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