Diethyl disulfide C4H10S2 structure – Flashcards
Contents
| Molecular Formula | C4H10S2 |
| Average mass | 122.252 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 154.0±0.0 °C at 760 mmHg |
| Flash Point | 40.0±0.0 °C |
| Molar Refractivity | 36.6±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 32.6±3.0 dyne/cm |
| Molar Volume | 122.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 154.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 4.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.6±0.0 kJ/mol |
| Flash Point: | 40.0±0.0 °C |
| Index of Refraction: | 1.509 |
| Molar Refractivity: | 36.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.83 |
| ACD/LogD (pH 5.5): | 2.61 |
| ACD/BCF (pH 5.5): | 56.32 |
| ACD/KOC (pH 5.5): | 623.37 |
| ACD/LogD (pH 7.4): | 2.61 |
| ACD/BCF (pH 7.4): | 56.32 |
| ACD/KOC (pH 7.4): | 623.37 |
| Polar Surface Area: | 51 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 32.6±3.0 dyne/cm |
| Molar Volume: | 122.5±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) = 2.86Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 158.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
MP (exp database): -101.5 deg C
BP (exp database): 154.1 deg C
VP (exp database): 4.28E+00 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 358.7
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 300 mg/L (25 deg C)
Exper. Ref: derived from experimental HLC dataWater Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 313.84 mg/L
Wat Sol (Exper. database match) = 300.00
Exper. Ref: derived from experimental HLC dataECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.14E-003 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.15E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.484E-003 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -1.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.916
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6893
Biowin2 (Non-Linear Model) : 0.7812
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9290 (weeks )
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4481
Biowin6 (MITI Non-Linear Model): 0.4736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5616
BioHC Half-Life (days) : 3.6442Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 571 Pa (4.28 mm Hg)
Log Koa (Koawin est ): 3.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E-009
Octanol/air (Koa) model: 2.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-007
Mackay model : 4.21E-007
Octanol/air (Koa) model: 1.62E-007Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.9050 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.535 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 149
Log Koc: 2.173Aqueous 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 = 1.499 (BCF = 31.53
