Try beta.chemspider
O-(4-Cyanophenyl) O-ethyl phenylphosphonothioate
CCOP(=S)(c1ccccc1)Oc2ccc(cc2)C#N
InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
LRNJHZNPJSPMGK-UHFFFAOYSA-N
CSID:23911, http://www.chemspider.com/Chemical-Structure.23911.html (accessed 14:11, May 11, 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) = 4.20 Log Kow (Exper. database match) = 4.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.59 (Adapted Stein & Brown method) Melting Pt (deg C): 82.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-006 (Modified Grain method) MP (exp database): 83 deg C Subcooled liquid VP: 4.34E-006 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): 1.384 log Kow used: 4.29 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.6 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67516 mg/L Wat Sol (Exper. database match) = 0.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (exp database) Log Kaw used: -5.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0382 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4685 (weeks-months) Biowin4 (Primary Survey Model) : 3.3498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0052 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1418 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): 0.000579 Pa (4.34E-006 mm Hg) Log Koa (Koawin est ): 9.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00518 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.293 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.9023 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6062 Log Koc: 3.783 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 = 2.603 (BCF = 401.1) log Kow used: 4.29 (expkow database) Volatilization from Water: Henry LC: 7.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.455E+004 hours (606.2 days) Half-Life from Model Lake : 1.589E+005 hours (6619 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.108 3.43 1000 Water 15 900 1000 Soil 78 1.8e+003 1000 Sediment 6.93 8.1e+003 0 Persistence Time: 1.25e+003 hr
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