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2,2,3,4,4-Pentamethyl-1-(2-naphthyloxy)phosphetane 1-oxide
CC1C(P(=O)(C1(C)C)Oc2ccc3ccccc3c2)(C)C
InChI=1S/C18H23O2P/c1-13-17(2,3)21(19,18(13,4)5)20-16-11-10-14-8-6-7-9-15(14)12-16/h6-13H,1-5H3
YGXHUDOSDIUDES-UHFFFAOYSA-N
CSID:278437, http://www.chemspider.com/Chemical-Structure.278437.html (accessed 11:42, Jul 5, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.58 (Adapted Stein & Brown method) Melting Pt (deg C): 85.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-006 (Modified Grain method) Subcooled liquid VP: 1.06E-005 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): 0.7584 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -4.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2357 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1068 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0199 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8588 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 9.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.000895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.0668 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.6945 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 799.2 Log Koc: 2.903 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 = 3.083 (BCF = 1210) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 5.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1870 hours (77.91 days) Half-Life from Model Lake : 2.054E+004 hours (856 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.119 6.16 1000 Water 9.35 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 2.16e+003 hr
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