Disulfiram C10H20N2S4 structure – Flashcards
Flashcard maker : Jaxon Wilson
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Drug Status:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C10H20N2S4 |
| Average mass | 296.539 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 369.0±25.0 °C at 760 mmHg |
| Flash Point | 177.0±23.2 °C |
| Molar Refractivity | 86.4±0.3 cm3 |
| Polarizability | 34.2±0.5 10-24cm3 |
| Surface Tension | 56.9±3.0 dyne/cm |
| Molar Volume | 246.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 369.0±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.6±3.0 kJ/mol |
| Flash Point: | 177.0±23.2 °C |
| Index of Refraction: | 1.620 |
| Molar Refractivity: | 86.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.88 |
| ACD/LogD (pH 5.5): | 3.59 |
| ACD/BCF (pH 5.5): | 314.15 |
| ACD/KOC (pH 5.5): | 2133.29 |
| ACD/LogD (pH 7.4): | 3.59 |
| ACD/BCF (pH 7.4): | 314.15 |
| ACD/KOC (pH 7.4): | 2133.34 |
| Polar Surface Area: | 121 Å2 |
| Polarizability: | 34.2±0.5 10-24cm3 |
| Surface Tension: | 56.9±3.0 dyne/cm |
| Molar Volume: | 246.0±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) = 3.67 Log Kow (Exper. database match) = 3.88 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.01 (Adapted Stein & Brown method) Melting Pt (deg C): 138.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-006 (Modified Grain method) MP (exp database): 71.5 deg C BP (exp database): 117 @ 17 mm Hg deg C Subcooled liquid VP: 1.81E-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): 63.66 log Kow used: 3.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.09 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2405e+005 mg/L Wat Sol (Exper. database match) = 4.09 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.051E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (exp database) Log Kaw used: -2.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6064 Biowin2 (Non-Linear Model) : 0.2311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months) Biowin4 (Primary Survey Model) : 3.4199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0293 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6218 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (Koawin est ): 6.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 5.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: 4.38E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 392.4139 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.625 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 92.67 Log Koc: 1.967 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 = 2.288 (BCF = 193.9) log Kow used: 3.88 (expkow database) Volatilization from Water: Henry LC: 8.32E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.87 hours Half-Life from Model Lake : 295.7 hours (12.32 days) Removal In Wastewater Treatment: Total removal: 27.60 percent Total biodegradation: 0.27 percent Total sludge adsorption: 24.21 percent Total to Air: 3.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0393 0.654 1000 Water 13.7 900 1000 Soil 83.8 1.8e+003 1000 Sediment 2.45 8.1e+003 0 Persistence Time: 1.01e+003 hr
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