4-Chloroaniline C6H6ClN structure – Flashcards
Flashcard maker : Shelby Arnold
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H6ClN |
| Average mass | 127.572 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 232.0±0.0 °C at 760 mmHg |
| Flash Point | 89.5±19.8 °C |
| Molar Refractivity | 35.4±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 45.3±3.0 dyne/cm |
| Molar Volume | 103.7±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: | 232.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.9±3.0 kJ/mol |
| Flash Point: | 89.5±19.8 °C |
| Index of Refraction: | 1.598 |
| Molar Refractivity: | 35.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.76 |
| ACD/LogD (pH 5.5): | 1.78 |
| ACD/BCF (pH 5.5): | 13.17 |
| ACD/KOC (pH 5.5): | 218.54 |
| ACD/LogD (pH 7.4): | 1.79 |
| ACD/BCF (pH 7.4): | 13.55 |
| ACD/KOC (pH 7.4): | 224.85 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 45.3±3.0 dyne/cm |
| Molar Volume: | 103.7±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) = 1.72 Log Kow (Exper. database match) = 1.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.05 (Adapted Stein & Brown method) Melting Pt (deg C): 24.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0237 (Modified Grain method) MP (exp database): 72.5 deg C BP (exp database): 232 deg C VP (exp database): 2.70E-02 mm Hg at 26 deg C Subcooled liquid VP: 0.0796 mm Hg (26 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2572 log Kow used: 1.83 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3900 mg/L (25 deg C) Exper. Ref: KILZER,L ET AL. (1979) @2ND Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5232.4 mg/L Wat Sol (Exper. database match) = 3900.00 Exper. Ref: KILZER,L ET AL. (1979) @2ND ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-006 atm-m3/mole Group Method: 1.86E-006 atm-m3/mole Exper Database: 1.16E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.547E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (exp database) Log Kaw used: -4.324 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2706 Biowin2 (Non-Linear Model) : 0.0615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5757 (weeks-months) Biowin4 (Primary Survey Model) : 3.3900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2140 Biowin6 (MITI Non-Linear Model): 0.1070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2257 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): 10.6 Pa (0.0796 mm Hg) Log Koa (Koawin est ): 6.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E-007 Octanol/air (Koa) model: 3.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.02E-005 Mackay model : 2.26E-005 Octanol/air (Koa) model: 2.8E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.4297 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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 = 0.709 (BCF = 5.118) log Kow used: 1.83 (expkow database) Volatilization from Water: Henry LC: 1.16E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 571.2 hours (23.8 days) Half-Life from Model Lake : 6326 hours (263.6 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.376 5.97 1000 Water 34.6 900 1000 Soil 64.9 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 748 hr
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