2-Chlorobenzoic acid C7H5ClO2 structure

C7H5ClO2 structure
Molecular Formula C7H5ClO2
Average mass 156.566 Da
Density 1.4±0.1 g/cm3
Boiling Point 275.7±13.0 °C at 760 mmHg
Flash Point 120.5±19.8 °C
Molar Refractivity 38.1±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 51.6±3.0 dyne/cm
Molar Volume 113.9±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 275.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.5±19.8 °C
Index of Refraction: 1.583
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 113.9±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) = 2.18
 Log Kow (Exper. database match) = 2.05
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 276.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000267 (Modified Grain method)
 MP (exp database): 140.2 deg C
 BP (exp database): 287 deg C
 VP (exp database): 6.60E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0091 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): 1259
 log Kow used: 2.05 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2090 mg/L (25 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1761.2 mg/L
 Wat Sol (Exper. database match) = 2090.00
 Exper. Ref: SEIDELL,A (1941)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.03E-008 atm-m3/mole
 Group Method: 3.88E-008 atm-m3/mole
 Exper Database: 6.50E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.369E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.05 (exp database)
 Log Kaw used: -5.576 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.626
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6674
 Biowin2 (Non-Linear Model) : 0.7672
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7344 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4643 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6624
 Biowin6 (MITI Non-Linear Model): 0.6708
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3177
 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): 1.21 Pa (0.0091 mm Hg)
 Log Koa (Koawin est ): 7.626
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.47E-006 
 Octanol/air (Koa) model: 1.04E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.93E-005 
 Mackay model : 0.000198 
 Octanol/air (Koa) model: 0.000829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0279 E-12 cm3/molecule-sec
 Half-Life = 10.406 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.96
 Log Koc: 1.379 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.05 (expkow database)

 Volatilization from Water:
 Henry LC: 6.5E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.127E+004 hours (469.7 days)
 Half-Life from Model Lake : 1.231E+005 hours (5128 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.20 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 0.518 250 1000 
 Water 23.4 900 1000 
 Soil 75.9 1.8e+003 1000 
 Sediment 0.0961 8.1e+003 0 
 Persistence Time: 1.29e+003 hr




 

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