2-Chlorophenol C6H5ClO structure – Flashcards
Contents
| Molecular Formula | C6H5ClO |
| Average mass | 128.556 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 175.0±0.0 °C at 760 mmHg |
| Flash Point | 63.9±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
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 175.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.8±3.0 kJ/mol |
| Flash Point: | 63.9±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: | 2.04 |
| ACD/LogD (pH 5.5): | 2.24 |
| ACD/BCF (pH 5.5): | 29.72 |
| ACD/KOC (pH 5.5): | 394.32 |
| ACD/LogD (pH 7.4): | 2.21 |
| ACD/BCF (pH 7.4): | 27.55 |
| ACD/KOC (pH 7.4): | 365.53 |
| 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) = 2.15
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): 0.716 (Mean VP of Antoine & Grain methods)
MP (exp database): 9.8 deg C
BP (exp database): 174.9 deg C
VP (exp database): 2.53E+00 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5165
log Kow used: 2.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.13e+004 mg/L (25 deg C)
Exper. Ref: BANERJEE,S ET AL. (1980)
Water Sol (Exper. database match) = 2.85e+004 mg/L (25 deg C)
Exper. Ref: SELVAKUMAR,A & HSIEH,HN (1987)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12734 mg/L
Wat Sol (Exper. database match) = 11300.00
Exper. Ref: BANERJEE,S ET AL. (1980)
Wat Sol (Exper. database match) = 28500.00
Exper. Ref: SELVAKUMAR,A & HSIEH,HN (1987)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
PhenolsHenrys 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: 1.12E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.345E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (exp database)
Log Kaw used: -3.339 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.489
Log Koa (experimental database): NoneProbability 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: NOHydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 337 Pa (2.53 mm Hg)
Log Koa (Koawin est ): 5.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-009
Octanol/air (Koa) model: 7.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.21E-007
Mackay model : 7.11E-007
Octanol/air (Koa) model: 6.05E-006Atmospheric 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): 5.16E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 443.1
Log Koc: 2.646Aqueous 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-bas
