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1-Methyl-4-(4-phenyl-1,3-cyclopentadien-1-yl)benzene
Cc1ccc(cc1)C2=CC=C(C2)c3ccccc3
InChI=1S/C18H16/c1-14-7-9-16(10-8-14)18-12-11-17(13-18)15-5-3-2-4-6-15/h2-12H,13H2,1H3
SBTSZWISTFQAHI-UHFFFAOYSA-N
CSID:214596, http://www.chemspider.com/Chemical-Structure.214596.html (accessed 04:44, Jun 1, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.79 (Adapted Stein & Brown method) Melting Pt (deg C): 108.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-005 (Modified Grain method) Subcooled liquid VP: 0.000141 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): 0.1162 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.656E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -2.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8197 Biowin2 (Non-Linear Model) : 0.8895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6329 (weeks-months) Biowin4 (Primary Survey Model) : 3.4489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1685 Biowin6 (MITI Non-Linear Model): 0.0759 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4434 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8121 BioHC Half-Life (days) : 6.4881 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0188 Pa (0.000141 mm Hg) Log Koa (Koawin est ): 8.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00016 Octanol/air (Koa) model: 9.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00573 Mackay model : 0.0126 Octanol/air (Koa) model: 0.00723 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.3526 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.805 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.335 Min Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.073E+005 Log Koc: 5.317 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 = 4.174 (BCF = 1.493e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.885 hours Half-Life from Model Lake : 213.8 hours (8.909 days) Removal In Wastewater Treatment: Total removal: 93.16 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.32 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000113 0.00555 1000 Water 2.93 900 1000 Soil 33.7 1.8e+003 1000 Sediment 63.4 8.1e+003 0 Persistence Time: 2.57e+003 hr
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