Try beta.chemspider
1,4-Diphenyl-1,4-butanediol
c1ccc(cc1)C(CCC(c2ccccc2)O)O
InChI=1S/C16H18O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
FPJCDQHWOJGOKB-UHFFFAOYSA-N
CSID:256528, http://www.chemspider.com/Chemical-Structure.256528.html (accessed 02:08, Jul 7, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.48 (Adapted Stein & Brown method) Melting Pt (deg C): 125.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-008 (Modified Grain method) Subcooled liquid VP: 2.65E-007 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): 64.65 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.302E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -7.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2058 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0276 (weeks ) Biowin4 (Primary Survey Model) : 3.7668 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4750 Biowin6 (MITI Non-Linear Model): 0.5309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7018 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): 3.53E-005 Pa (2.65E-007 mm Hg) Log Koa (Koawin est ): 10.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0849 Octanol/air (Koa) model: 0.00449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.754 Mackay model : 0.872 Octanol/air (Koa) model: 0.264 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0614 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.2 Log Koc: 2.248 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 = 0.999 (BCF = 9.987) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.076E+005 hours (2.532E+004 days) Half-Life from Model Lake : 6.629E+006 hours (2.762E+005 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.0971 8.83 1000 Water 17.8 360 1000 Soil 81.8 720 1000 Sediment 0.326 3.24e+003 0 Persistence Time: 717 hr
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