Try beta.chemspider
1,1',1''-(1,2-Heptadiene-1,1,3-triyl)tribenzene
C(=C(\c1ccccc1)c2ccccc2)=C(\c3ccccc3)CCCC
InChI=1S/C25H24/c1-2-3-13-24(21-14-7-4-8-15-21)20-25(22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19H,2-3,13H2,1H3
SRYSAUMDUSUMFE-UHFFFAOYSA-N
CSID:8791359, http://www.chemspider.com/Chemical-Structure.8791359.html (accessed 05:40, May 2, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.20 (Adapted Stein & Brown method) Melting Pt (deg C): 145.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-006 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): 0.00161 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.925E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -3.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0858 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8465 (weeks ) Biowin4 (Primary Survey Model) : 3.6633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0188 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2602 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9700 BioHC Half-Life (days) : 9.3322 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 10.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3774 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 168.479980 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.795 Min Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.765E+006 Log Koc: 6.990 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 = 3.590 (BCF = 3894) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 2.03E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 53.79 hours (2.241 days) Half-Life from Model Lake : 737.8 hours (30.74 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00589 0.152 1000 Water 3.81 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.23e+003 hr
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