Dichlorfenthion C10H13Cl2O3PS structure – Flashcards
Flashcard maker : Ann Ricker
| Molecular Formula | C10H13Cl2O3PS |
| Average mass | 315.153 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 345.5±52.0 °C at 760 mmHg |
| Flash Point | 162.7±30.7 °C |
| Molar Refractivity | 74.2±0.3 cm3 |
| Polarizability | 29.4±0.5 10-24cm3 |
| Surface Tension | 47.5±3.0 dyne/cm |
| Molar Volume | 231.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 345.5±52.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.6±3.0 kJ/mol |
| Flash Point: | 162.7±30.7 °C |
| Index of Refraction: | 1.554 |
| Molar Refractivity: | 74.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.12 |
| ACD/LogD (pH 5.5): | 4.88 |
| ACD/BCF (pH 5.5): | 2991.62 |
| ACD/KOC (pH 5.5): | 10706.53 |
| ACD/LogD (pH 7.4): | 4.88 |
| ACD/BCF (pH 7.4): | 2991.62 |
| ACD/KOC (pH 7.4): | 10706.53 |
| Polar Surface Area: | 70 Å2 |
| Polarizability: | 29.4±0.5 10-24cm3 |
| Surface Tension: | 47.5±3.0 dyne/cm |
| Molar Volume: | 231.6±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) = 5.20 Log Kow (Exper. database match) = 5.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.30 (Adapted Stein & Brown method) Melting Pt (deg C): 32.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-005 (Modified Grain method) BP (exp database): 164-169 @ 0.1 mm Hg deg C VP (exp database): 5.60E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00067 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.408 log Kow used: 5.14 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.245 mg/L (25 deg C) Exper. Ref: CHIOU,CT ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93351 mg/L Wat Sol (Exper. database match) = 0.25 Exper. Ref: CHIOU,CT ET AL. (1977) 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 : 4.12E-005 atm-m3/mole Group Method: Incomplete Exper Database: 9.48E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.523E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (exp database) Log Kaw used: -1.412 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5466 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2433 (months ) Biowin4 (Primary Survey Model) : 3.5277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0659 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1651 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): 0.0893 Pa (0.00067 mm Hg) Log Koa (Koawin est ): 6.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E-005 Octanol/air (Koa) model: 8.75E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00121 Mackay model : 0.00268 Octanol/air (Koa) model: 7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3373 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4131 Log Koc: 3.616 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 = 3.258 (BCF = 1811) log Kow used: 5.14 (expkow database) Volatilization from Water: Henry LC: 0.000948 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.908 hours Half-Life from Model Lake : 180.6 hours (7.524 days) Removal In Wastewater Treatment: Total removal: 83.39 percent Total biodegradation: 0.65 percent Total sludge adsorption: 78.07 percent Total to Air: 4.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.106 2.78 1000 Water 5.02 1.44e+003 1000 Soil 74.2 2.88e+003 1000 Sediment 20.7 1.3e+004 0 Persistence Time: 1.85e+003 hr
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