4-Chlorophenol C6H5ClO structure – Flashcards
Flashcard maker : Aiden Simmons
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H5ClO |
| Average mass | 128.556 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 220.0±0.0 °C at 760 mmHg |
| Flash Point | 115.6±0.0 °C |
| Molar Refractivity | 33.0±0.3 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 44.7±3.0 dyne/cm |
| Molar Volume | 99.8±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 220.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.5±3.0 kJ/mol |
| Flash Point: | 115.6±0.0 °C |
| Index of Refraction: | 1.576 |
| Molar Refractivity: | 33.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.43 |
| ACD/LogD (pH 5.5): | 2.49 |
| ACD/BCF (pH 5.5): | 46.13 |
| ACD/KOC (pH 5.5): | 540.38 |
| ACD/LogD (pH 7.4): | 2.49 |
| ACD/BCF (pH 7.4): | 45.75 |
| ACD/KOC (pH 7.4): | 535.85 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 44.7±3.0 dyne/cm |
| Molar Volume: | 99.8±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) = 2.16 Log Kow (Exper. database match) = 2.39 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.06 (Adapted Stein & Brown method) Melting Pt (deg C): 28.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0401 (Modified Grain method) MP (exp database): 42.7 deg C BP (exp database): 220 deg C VP (exp database): 8.90E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.133 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3222 log Kow used: 2.39 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.4e+004 mg/L (25 deg C) Exper. Ref: ROBERTS,MS ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12734 mg/L Wat Sol (Exper. database match) = 24000.00 Exper. Ref: ROBERTS,MS ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-007 atm-m3/mole Group Method: 5.60E-007 atm-m3/mole Exper Database: 6.27E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.105E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (exp database) Log Kaw used: -4.591 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6197 Biowin2 (Non-Linear Model) : 0.5191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7649 (weeks ) Biowin4 (Primary Survey Model) : 3.5366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4329 Biowin6 (MITI Non-Linear Model): 0.3927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1328 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): 17.7 Pa (0.133 mm Hg) Log Koa (Koawin est ): 6.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-007 Octanol/air (Koa) model: 2.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-006 Mackay model : 1.35E-005 Octanol/air (Koa) model: 0.000188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8706 E-12 cm3/molecule-sec Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 1.140 (BCF = 13.81) log Kow used: 2.39 (expkow database) Volatilization from Water: Henry LC: 6.27E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1060 hours (44.16 days) Half-Life from Model Lake : 1.166E+004 hours (485.7 days) Removal In Wastewater Treatment: Total removal: 2.85 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.73 26 1000 Water 26.6 360 1000 Soil 71.5 720 1000 Sediment 0.156 3.24e+003 0 Persistence Time: 476 hr
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