Try beta.chemspider
3-[4-(Pentyloxy)phenyl]-2,4,5-triphenyl-2,4-cyclopentadien-1-one
CCCCCOc1ccc(cc1)C2=C(C(=O)C(=C2c3ccccc3)c4ccccc4)c5ccccc5
InChI=1S/C34H30O2/c1-2-3-13-24-36-29-22-20-28(21-23-29)31-30(25-14-7-4-8-15-25)32(26-16-9-5-10-17-26)34(35)33(31)27-18-11-6-12-19-27/h4-12,14-23H,2-3,13,24H2,1H3
BIGVMVXVFKVETK-UHFFFAOYSA-N
CSID:371372, http://www.chemspider.com/Chemical-Structure.371372.html (accessed 09:37, 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) = 9.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.30 (Adapted Stein & Brown method) Melting Pt (deg C): 262.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-013 (Modified Grain method) Subcooled liquid VP: 5.05E-011 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): 7.058e-006 log Kow used: 9.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7062e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.59 (KowWin est) Log Kaw used: -9.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1549 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.5074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0208 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8298 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): 6.73E-009 Pa (5.05E-011 mm Hg) Log Koa (Koawin est ): 19.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 446 Octanol/air (Koa) model: 4.59E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3494 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.559 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.098 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.015E+008 Log Koc: 8.007 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 = 1.255 (BCF = 18) log Kow used: 9.59 (estimated) Volatilization from Water: Henry LC: 5.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.495E+008 hours (1.04E+007 days) Half-Life from Model Lake : 2.722E+009 hours (1.134E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 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 2.54e-005 0.00164 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight