Terfbufos C9H21O2PS3 structure – Flashcards
Flashcard maker : Alexander Rose
| Molecular Formula | C9H21O2PS3 |
| Average mass | 288.431 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 319.6±44.0 °C at 760 mmHg |
| Flash Point | 147.1±28.4 °C |
| Molar Refractivity | 77.3±0.3 cm3 |
| Polarizability | 30.7±0.5 10-24cm3 |
| Surface Tension | 43.0±3.0 dyne/cm |
| Molar Volume | 249.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 319.6±44.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.9±3.0 kJ/mol |
| Flash Point: | 147.1±28.4 °C |
| Index of Refraction: | 1.531 |
| Molar Refractivity: | 77.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.37 |
| ACD/LogD (pH 5.5): | 4.34 |
| ACD/BCF (pH 5.5): | 1176.07 |
| ACD/KOC (pH 5.5): | 5488.00 |
| ACD/LogD (pH 7.4): | 4.34 |
| ACD/BCF (pH 7.4): | 1176.07 |
| ACD/KOC (pH 7.4): | 5488.00 |
| Polar Surface Area: | 111 Å2 |
| Polarizability: | 30.7±0.5 10-24cm3 |
| Surface Tension: | 43.0±3.0 dyne/cm |
| Molar Volume: | 249.8±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Log Kow (Exper. database match) = 4.48 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.08 (Adapted Stein & Brown method) Melting Pt (deg C): 13.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00035 (Modified Grain method) MP (exp database): -29.2 deg C BP (exp database): 69 @ 0.01 mm Hg deg C VP (exp database): 3.20E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.14 log Kow used: 4.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.07 mg/L (25 deg C) Exper. Ref: FELSOT,A & DAHM,PA (1979) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9362 mg/L Wat Sol (Exper. database match) = 5.07 Exper. Ref: FELSOT,A & DAHM,PA (1979) 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 : 2.78E-006 atm-m3/mole Group Method: Incomplete Exper Database: 2.40E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.207E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (exp database) Log Kaw used: -3.008 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7402 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5034 (weeks-months) Biowin4 (Primary Survey Model) : 3.7435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2267 Biowin6 (MITI Non-Linear Model): 0.0529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7090 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): 0.0427 Pa (0.00032 mm Hg) Log Koa (Koawin est ): 7.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-005 Octanol/air (Koa) model: 7.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00559 Octanol/air (Koa) model: 0.000604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1770 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 979.2 Log Koc: 2.991 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 = 2.750 (BCF = 561.8) log Kow used: 4.48 (expkow database) Volatilization from Water: Henry LC: 2.4E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 43.16 hours (1.798 days) Half-Life from Model Lake : 613.3 hours (25.55 days) Removal In Wastewater Treatment: Total removal: 55.33 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.27 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0485 1.06 1000 Water 14.2 900 1000 Soil 75.6 1.8e+003 1000 Sediment 10.2 8.1e+003 0 Persistence Time: 1.14e+003 hr
