Try beta.chemspider
10-Isocyano-9,10-diphenyl-4a,10-dihydroanthracene
[C-]#[N+]C3(c1ccccc1\C(=C2\C=C/C=C\C23)c4ccccc4)c5ccccc5
InChI=1S/C27H19N/c1-28-27(21-14-6-3-7-15-21)24-18-10-8-16-22(24)26(20-12-4-2-5-13-20)23-17-9-11-19-25(23)27/h2-19,24H
XGBKOTCYIWWOPZ-UHFFFAOYSA-N
CSID:8673954, http://www.chemspider.com/Chemical-Structure.8673954.html (accessed 11:09, 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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.23 (Adapted Stein & Brown method) Melting Pt (deg C): 179.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 0.005167 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -3.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6496 Biowin2 (Non-Linear Model) : 0.4521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2411 (months ) Biowin4 (Primary Survey Model) : 3.1884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6524 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): 6.11E-005 Pa (4.58E-007 mm Hg) Log Koa (Koawin est ): 10.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0491 Octanol/air (Koa) model: 0.0214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.64 Mackay model : 0.797 Octanol/air (Koa) model: 0.631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.4938 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.358 Min Ozone Reaction: OVERALL Ozone Rate Constant = 759.297546 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.173 Min Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.949E+007 Log Koc: 7.695 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 = 4.721 (BCF = 5.256e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 3.3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 337.4 hours (14.06 days) Half-Life from Model Lake : 3839 hours (160 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.000367 0.0348 1000 Water 1.55 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.56e+003 hr
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