Sudan III C22H16N4O structure – Flashcards
Flashcard maker : Jennifer Hawkins
| Molecular Formula | C22H16N4O |
| Average mass | 352.389 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 584.6±35.0 °C at 760 mmHg |
| Flash Point | 398.1±15.2 °C |
| Molar Refractivity | 106.8±0.5 cm3 |
| Polarizability | 42.3±0.5 10-24cm3 |
| Surface Tension | 50.4±7.0 dyne/cm |
| Molar Volume | 288.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 584.6±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 90.6±3.0 kJ/mol |
| Flash Point: | 398.1±15.2 °C |
| Index of Refraction: | 1.662 |
| Molar Refractivity: | 106.8±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.74 |
| ACD/LogD (pH 5.5): | 5.86 |
| ACD/BCF (pH 5.5): | 16763.30 |
| ACD/KOC (pH 5.5): | 36760.71 |
| ACD/LogD (pH 7.4): | 5.86 |
| ACD/BCF (pH 7.4): | 16763.28 |
| ACD/KOC (pH 7.4): | 36760.67 |
| Polar Surface Area: | 70 Å2 |
| Polarizability: | 42.3±0.5 10-24cm3 |
| Surface Tension: | 50.4±7.0 dyne/cm |
| Molar Volume: | 288.7±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) = 7.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.55 (Adapted Stein & Brown method) Melting Pt (deg C): 214.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method) MP (exp database): 195 deg C Subcooled liquid VP: 9.68E-010 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): 0.002593 log Kow used: 7.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-013 atm-m3/mole Group Method: 3.79E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.825E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.63 (KowWin est) Log Kaw used: -10.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3400 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8981 (months ) Biowin4 (Primary Survey Model) : 3.2783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2405 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2965 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): 1.29E-007 Pa (9.68E-010 mm Hg) Log Koa (Koawin est ): 18.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.2 Octanol/air (Koa) model: 6.28E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3973 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.325E+005 Log Koc: 5.636 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: 7.63 (estimated) Volatilization from Water: Henry LC: 3.79E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.9E+009 hours (1.208E+008 days) Half-Life from Model Lake : 3.164E+010 hours (1.318E+009 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.000623 14 1000 Water 1.18 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.21e+003 hr
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