2,4-Dichloroaniline C6H5Cl2N structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C6H5Cl2N |
| Average mass | 162.017 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 242.1±20.0 °C at 760 mmHg |
| Flash Point | 100.2±21.8 °C |
| Molar Refractivity | 40.3±0.3 cm3 |
| Polarizability | 16.0±0.5 10-24cm3 |
| Surface Tension | 48.3±3.0 dyne/cm |
| Molar Volume | 115.6±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 242.1±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.9±3.0 kJ/mol |
| Flash Point: | 100.2±21.8 °C |
| Index of Refraction: | 1.614 |
| Molar Refractivity: | 40.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.74 |
| ACD/LogD (pH 5.5): | 2.76 |
| ACD/BCF (pH 5.5): | 73.72 |
| ACD/KOC (pH 5.5): | 755.79 |
| ACD/LogD (pH 7.4): | 2.76 |
| ACD/BCF (pH 7.4): | 73.75 |
| ACD/KOC (pH 7.4): | 756.04 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 16.0±0.5 10-24cm3 |
| Surface Tension: | 48.3±3.0 dyne/cm |
| Molar Volume: | 115.6±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) = 2.37 Log Kow (Exper. database match) = 2.78 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.76 (Adapted Stein & Brown method) Melting Pt (deg C): 46.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.015 (Modified Grain method) MP (exp database): 63.5 deg C BP (exp database): 245 deg C Subcooled liquid VP: 0.0344 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): 283.1 log Kow used: 2.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 620 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1350.9 mg/L Wat Sol (Exper. database match) = 620.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-006 atm-m3/mole Group Method: 1.58E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.130E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (exp database) Log Kaw used: -4.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0718 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2930 (weeks-months) Biowin4 (Primary Survey Model) : 3.1749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1094 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5326 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): 4.59 Pa (0.0344 mm Hg) Log Koa (Koawin est ): 7.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-007 Octanol/air (Koa) model: 3.44E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-005 Mackay model : 5.23E-005 Octanol/air (Koa) model: 0.000275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1766 E-12 cm3/molecule-sec Half-Life = 1.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 1.441 (BCF = 27.58) log Kow used: 2.78 (expkow database) Volatilization from Water: Henry LC: 1.58E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 473 hours (19.71 days) Half-Life from Model Lake : 5266 hours (219.4 days) Removal In Wastewater Treatment: Total removal: 4.28 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.91 28 1000 Water 20.4 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.288 8.1e+003 0 Persistence Time: 1.02e+003 hr
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