Chlorokojic acid C6H5ClO3 structure

C6H5ClO3 structure
Molecular Formula C6H5ClO3
Average mass 160.555 Da
Density 1.5±0.1 g/cm3
Boiling Point 321.9±42.0 °C at 760 mmHg
Flash Point 148.5±27.9 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 55.9±3.0 dyne/cm
Molar Volume 106.0±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 321.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.3±6.0 kJ/mol
Flash Point: 148.5±27.9 °C
Index of Refraction: 1.577
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.19
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.03
Polar Surface Area: 47 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 106.0±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) = 0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 308.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 80.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.34E-005 (Modified Grain method)
 Subcooled liquid VP: 7.86E-005 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): 6.056e+004
 log Kow used: 0.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1829 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Halides
 Vinyl/Allyl Ethers
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.31E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.163E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.06 (KowWin est)
 Log Kaw used: -4.025 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.085
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3779
 Biowin2 (Non-Linear Model) : 0.0201
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8000 (weeks )
 Biowin4 (Primary Survey Model) : 3.6130 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5777
 Biowin6 (MITI Non-Linear Model): 0.3701
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1840
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0105 Pa (7.86E-005 mm Hg)
 Log Koa (Koawin est ): 4.085
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000286 
 Octanol/air (Koa) model: 2.99E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0102 
 Mackay model : 0.0224 
 Octanol/air (Koa) model: 2.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.0253 E-12 cm3/molecule-sec
 Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.376 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.332500 E-17 cm3/molecule-sec
 Half-Life = 3.447 Days (at 7E11 mol/cm3)
 Half-Life = 82.719 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.06 (estimated)

 Volatilization from Water:
 Henry LC: 2.31E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 322.5 hours (13.44 days)
 Half-Life from Model Lake : 3624 hours (151 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.663 4.49 1000 
 Water 47.9 360 1000 
 Soil 51.4 720 1000 
 Sediment 0.0885 3.24e+003 0 
 Persistence Time: 335 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out