benthiocarb C12H16ClNOS structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C12H16ClNOS |
| Average mass | 257.780 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 350.5±44.0 °C at 760 mmHg |
| Flash Point | 165.8±28.4 °C |
| Molar Refractivity | 71.0±0.3 cm3 |
| Polarizability | 28.1±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 218.6±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: | 350.5±44.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.5±3.0 kJ/mol |
| Flash Point: | 165.8±28.4 °C |
| Index of Refraction: | 1.563 |
| Molar Refractivity: | 71.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.53 |
| ACD/LogD (pH 5.5): | 3.30 |
| ACD/BCF (pH 5.5): | 191.16 |
| ACD/KOC (pH 5.5): | 1494.98 |
| ACD/LogD (pH 7.4): | 3.30 |
| ACD/BCF (pH 7.4): | 191.16 |
| ACD/KOC (pH 7.4): | 1494.98 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 28.1±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 218.6±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) = 3.90 Log Kow (Exper. database match) = 3.40 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.80 (Adapted Stein & Brown method) Melting Pt (deg C): 122.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-005 (Modified Grain method) MP (exp database): 3.3 deg C BP (exp database): 127.5 @ 0.01 mm Hg deg C VP (exp database): 2.20E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.73 log Kow used: 3.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 28 mg/L (25 deg C) Exper. Ref: WAUCHOPE, RD ET AL. (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.054 mg/L Wat Sol (Exper. database match) = 28.00 Exper. Ref: WAUCHOPE, RD ET AL. (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.67E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.867E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (exp database) Log Kaw used: -4.962 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5219 Biowin2 (Non-Linear Model) : 0.1600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3762 (weeks-months) Biowin4 (Primary Survey Model) : 3.5041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0152 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0624 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): 0.00293 Pa (2.2E-005 mm Hg) Log Koa (Koawin est ): 8.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 5.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0356 Mackay model : 0.0756 Octanol/air (Koa) model: 0.0045 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3939 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2676 Log Koc: 3.427 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 = 1.918 (BCF = 82.79) log Kow used: 3.40 (expkow database) Volatilization from Water: Henry LC: 2.67E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3522 hours (146.8 days) Half-Life from Model Lake : 3.856E+004 hours (1607 days) Removal In Wastewater Treatment: Total removal: 10.96 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.332 10.1 1000 Water 17.2 900 1000 Soil 81.5 1.8e+003 1000 Sediment 0.986 8.1e+003 0 Persistence Time: 1.14e+003 hr
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