Try beta.chemspider
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[3-Hexene-3,4-diylbis(4,1-phenyleneoxyphosphoryl)]tetraoxonium
CCC(=C(CC)c1ccc(cc1)OP(=O)([OH2+])[OH2+])c2ccc(cc2)OP(=O)([OH2+])[OH2+]
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/p+4
NLORYLAYLIXTID-UHFFFAOYSA-R
CSID:3034714, http://www.chemspider.com/Chemical-Structure.3034714.html (accessed 16:23, Jun 14, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 0.1892 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.136E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -21.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5436 Biowin2 (Non-Linear Model) : 0.0442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2526 (weeks-months) Biowin4 (Primary Survey Model) : 3.2298 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3967 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0345 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 25.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 2.11E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.5582 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.074 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.66E+004 Log Koc: 4.668 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 = 2.936 (BCF = 863.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.49E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.132E+019 hours (3.388E+018 days) Half-Life from Model Lake : 8.872E+020 hours (3.696E+019 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 9.68e-013 0.0255 1000 Water 9.33 900 1000 Soil 79.2 1.8e+003 1000 Sediment 11.5 8.1e+003 0 Persistence Time: 2.07e+003 hr
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