Try beta.chemspider
1,1',1''-(1-Cyclopropene-1,2,3-triyl)tribenzene
c1ccc(cc1)C2C(=C2c3ccccc3)c4ccccc4
InChI=1S/C21H16/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15,19H
UFTDGVXRVMJEDI-UHFFFAOYSA-N
CSID:87939, http://www.chemspider.com/Chemical-Structure.87939.html (accessed 15:20, Apr 24, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.12 (Adapted Stein & Brown method) Melting Pt (deg C): 135.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method) Subcooled liquid VP: 1.37E-005 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): 0.03911 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.570E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -3.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0587 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5973 (weeks-months) Biowin4 (Primary Survey Model) : 3.4067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0222 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4727 BioHC Half-Life (days) : 29.6987 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00183 Pa (1.37E-005 mm Hg) Log Koa (Koawin est ): 10.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00164 Octanol/air (Koa) model: 0.00329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.056 Mackay model : 0.116 Octanol/air (Koa) model: 0.208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.3311 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.512E+006 Log Koc: 6.180 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 = 4.420 (BCF = 2.631e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 8.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 119.4 hours (4.973 days) Half-Life from Model Lake : 1439 hours (59.98 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.000426 0.0255 1000 Water 2.45 900 1000 Soil 29.9 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 2.89e+003 hr
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