Sudan Black B C29H24N6 structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| Molecular Formula | C29H24N6 |
| Average mass | 456.541 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 726.0±60.0 °C at 760 mmHg |
| Flash Point | 392.9±32.9 °C |
| Molar Refractivity | 139.4±0.5 cm3 |
| Polarizability | 55.3±0.5 10-24cm3 |
| Surface Tension | 51.5±7.0 dyne/cm |
| Molar Volume | 359.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 726.0±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 106.0±3.0 kJ/mol |
| Flash Point: | 392.9±32.9 °C |
| Index of Refraction: | 1.702 |
| Molar Refractivity: | 139.4±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.51 |
| ACD/LogD (pH 5.5): | 7.29 |
| ACD/BCF (pH 5.5): | 203625.95 |
| ACD/KOC (pH 5.5): | 219376.86 |
| ACD/LogD (pH 7.4): | 7.29 |
| ACD/BCF (pH 7.4): | 204356.11 |
| ACD/KOC (pH 7.4): | 220163.48 |
| Polar Surface Area: | 74 Å2 |
| Polarizability: | 55.3±0.5 10-24cm3 |
| Surface Tension: | 51.5±7.0 dyne/cm |
| Molar Volume: | 359.7±7.0 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) = 8.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.90 (Adapted Stein & Brown method) Melting Pt (deg C): 281.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-015 (Modified Grain method) Subcooled liquid VP: 4.07E-012 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): 1.155e-006 log Kow used: 8.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6223e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.063E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.81 (KowWin est) Log Kaw used: -11.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4768 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7182 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8533 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5216 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): 5.43E-010 Pa (4.07E-012 mm Hg) Log Koa (Koawin est ): 20.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+003 Octanol/air (Koa) model: 9.1E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.8694 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.698 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.496E+007 Log Koc: 7.397 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 = 1.000 (BCF = 10) log Kow used: 8.81 (estimated) Volatilization from Water: Henry LC: 4.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.937E+010 hours (1.224E+009 days) Half-Life from Model Lake : 3.204E+011 hours (1.335E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00429 1.4 1000 Water 0.702 4.32e+003 1000 Soil 43.3 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.17e+004 hr
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