3,5-Dinitrobenzoyl chloride C7H3ClN2O5 structure – Flashcards
Flashcard maker : Sarah Adrian
Contents
| Molecular Formula | C7H3ClN2O5 |
| Average mass | 230.562 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 339.0±22.0 °C at 760 mmHg |
| Flash Point | 158.8±22.3 °C |
| Molar Refractivity | 49.6±0.3 cm3 |
| Polarizability | 19.7±0.5 10-24cm3 |
| Surface Tension | 69.0±3.0 dyne/cm |
| Molar Volume | 139.5±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 339.0±22.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.2±3.0 kJ/mol |
| Flash Point: | 158.8±22.3 °C |
| Index of Refraction: | 1.629 |
| Molar Refractivity: | 49.6±0.3 cm3 |
| #H bond acceptors: | 7 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.97 |
| ACD/LogD (pH 5.5): | 2.02 |
| ACD/BCF (pH 5.5): | 20.03 |
| ACD/KOC (pH 5.5): | 297.42 |
| ACD/LogD (pH 7.4): | 2.02 |
| ACD/BCF (pH 7.4): | 20.03 |
| ACD/KOC (pH 7.4): | 297.42 |
| Polar Surface Area: | 109 Å2 |
| Polarizability: | 19.7±0.5 10-24cm3 |
| Surface Tension: | 69.0±3.0 dyne/cm |
| Molar Volume: | 139.5±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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.53 (Adapted Stein & Brown method) Melting Pt (deg C): 124.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-005 (Modified Grain method) MP (exp database): 74 deg C Subcooled liquid VP: 0.000135 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): 1496 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.450E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -7.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0277 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months) Biowin4 (Primary Survey Model) : 3.2983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3243 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1217 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): 0.018 Pa (0.000135 mm Hg) Log Koa (Koawin est ): 8.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000167 Octanol/air (Koa) model: 3.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00598 Mackay model : 0.0132 Octanol/air (Koa) model: 0.00275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0063 E-12 cm3/molecule-sec Half-Life = 1704.594 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.57 Log Koc: 1.836 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 = 0.125 (BCF = 1.335) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.337E+005 hours (1.807E+004 days) Half-Life from Model Lake : 4.731E+006 hours (1.971E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0262 4.09e+004 1000 Water 39.9 900 1000 Soil 60 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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