Isopropyl 2-{[(isopropylamino)(methoxy)phosphorothioyl]oxy}benzoate
CC(C)NP(=S)(OC)Oc1ccccc1C(=O)OC(C)C
InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)
IXTOWLKEARFCCP-UHFFFAOYSA-N
CSID:113043, http://www.chemspider.com/Chemical-Structure.113043.html (accessed 07:06, Sep 25, 2023)
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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.14 (Adapted Stein & Brown method) Melting Pt (deg C): 48.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 2.232 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.529 mg/L 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 : 1.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.383E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -6.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7640 Biowin2 (Non-Linear Model) : 0.9155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6071 (weeks-months) Biowin4 (Primary Survey Model) : 3.5986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0036 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1033 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 10.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 0.00729 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 0.369 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.8977 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.746 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1325 Log Koc: 3.122 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.506 (BCF = 320.3) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.956E+004 hours (3732 days) Half-Life from Model Lake : 9.772E+005 hours (4.072E+004 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.0284 0.991 1000 Water 14.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 5.05 8.1e+003 0 Persistence Time: 1.29e+003 hr
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