Try beta.chemspider
(7-Oxo-1,3,5-cycloheptatrien-1-yl)(triphenylarsoranylidene)acetonitrile
O=C4/C=C\C=C/C=C4/C(C#N)=[As](c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C27H20AsNO/c29-21-26(25-19-11-4-12-20-27(25)30)28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-20H
ZPQAZGWBMMWEMH-UHFFFAOYSA-N
CSID:9125633, http://www.chemspider.com/Chemical-Structure.9125633.html (accessed 00:57, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.08 (Adapted Stein & Brown method) Melting Pt (deg C): 251.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-013 (Modified Grain method) Subcooled liquid VP: 9.34E-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): 0.000774 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00083457 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2317 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1673 (months ) Biowin4 (Primary Survey Model) : 3.1266 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2812 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7003 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): 1.25E-008 Pa (9.34E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 241 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.0209 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.103 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 3.252E+006 Log Koc: 6.512 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 = 4.737 (BCF = 5.461e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 2.41E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.141E+006 hours (2.142E+005 days) Half-Life from Model Lake : 5.609E+007 hours (2.337E+006 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 0.0304 3.66 1000 Water 1.51 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.9 1.3e+004 0 Persistence Time: 4.77e+003 hr
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