Dibenzyl disulfide C14H14S2 structure – Flashcards
Flashcard maker : William Hopper
Contents
| Molecular Formula | C14H14S2 |
| Average mass | 246.391 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 367.3±31.0 °C at 760 mmHg |
| Flash Point | 217.2±26.4 °C |
| Molar Refractivity | 76.3±0.3 cm3 |
| Polarizability | 30.2±0.5 10-24cm3 |
| Surface Tension | 48.8±3.0 dyne/cm |
| Molar Volume | 210.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 367.3±31.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.0±3.0 kJ/mol |
| Flash Point: | 217.2±26.4 °C |
| Index of Refraction: | 1.643 |
| Molar Refractivity: | 76.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.35 |
| ACD/LogD (pH 5.5): | 4.95 |
| ACD/BCF (pH 5.5): | 3427.51 |
| ACD/KOC (pH 5.5): | 11801.37 |
| ACD/LogD (pH 7.4): | 4.95 |
| ACD/BCF (pH 7.4): | 3427.51 |
| ACD/KOC (pH 7.4): | 11801.37 |
| Polar Surface Area: | 51 Å2 |
| Polarizability: | 30.2±0.5 10-24cm3 |
| Surface Tension: | 48.8±3.0 dyne/cm |
| Molar Volume: | 210.9±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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.38 (Adapted Stein & Brown method) Melting Pt (deg C): 96.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-005 (Modified Grain method) MP (exp database): 71.5 deg C Subcooled liquid VP: 7.48E-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): 0.7537 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.170E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -3.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8864 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6987 (weeks-months) Biowin4 (Primary Survey Model) : 3.5020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0501 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3035 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2293 BioHC Half-Life (days) : 16.9557 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00997 Pa (7.48E-005 mm Hg) Log Koa (Koawin est ): 8.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000301 Octanol/air (Koa) model: 0.000148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0107 Mackay model : 0.0235 Octanol/air (Koa) model: 0.0117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.2605 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.085E+004 Log Koc: 4.850 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 = 3.372 (BCF = 2358) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 7.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 117.8 hours (4.908 days) Half-Life from Model Lake : 1417 hours (59.02 days) Removal In Wastewater Treatment: Total removal: 85.00 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.23 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0308 1.03 1000 Water 8.97 900 1000 Soil 53.2 1.8e+003 1000 Sediment 37.8 8.1e+003 0 Persistence Time: 1.63e+003 hr
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