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5-[2-(Diphenylphosphino)phenyl]hexahydro-1H-dicyclopenta[c,e]azepine-1,2,3,3a,6a,7,8,9,9a,9b(4H,7H)-decayl
c1ccc(cc1)P(c2ccccc2)c3ccccc3N4C[C]5[CH][CH][CH][C]5[C]6[CH][CH][CH][C]6C4
InChI=1S/C30H24NP/c1-3-13-25(14-4-1)32(26-15-5-2-6-16-26)30-20-8-7-19-29(30)31-21-23-11-9-17-27(23)28-18-10-12-24(28)22-31/h1-20H,21-22H2
FJPAUAPTBDSMCG-UHFFFAOYSA-N
CSID:9094717, http://www.chemspider.com/Chemical-Structure.9094717.html (accessed 01:49, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.31 (Adapted Stein & Brown method) Melting Pt (deg C): 228.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-011 (Modified Grain method) Subcooled liquid VP: 3.68E-009 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): 0.0002056 log Kow used: 8.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5033e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.724E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.11 (KowWin est) Log Kaw used: -7.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5892 Biowin2 (Non-Linear Model) : 0.1349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0170 (months ) Biowin4 (Primary Survey Model) : 2.9353 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3578 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9407 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): 4.91E-007 Pa (3.68E-009 mm Hg) Log Koa (Koawin est ): 15.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11 Octanol/air (Koa) model: 1.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.4904 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.103E+008 Log Koc: 8.043 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 = 3.289 (BCF = 1947) log Kow used: 8.11 (estimated) Volatilization from Water: Henry LC: 5.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.343E+006 hours (9.761E+004 days) Half-Life from Model Lake : 2.556E+007 hours (1.065E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0125 1.38 1000 Water 1.38 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.79e+003 hr
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