4-Chloro-2H-chromen-2-one C9H5ClO2 structure

C9H5ClO2 structure
Molecular Formula C9H5ClO2
Average mass 180.588 Da
Density 1.4±0.1 g/cm3
Boiling Point 315.8±30.0 °C at 760 mmHg
Flash Point 168.0±20.0 °C
Molar Refractivity 45.0±0.4 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 49.7±5.0 dyne/cm
Molar Volume 128.3±5.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 315.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 168.0±20.0 °C
Index of Refraction: 1.618
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.53
ACD/KOC (pH 5.5): 584.91
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.53
ACD/KOC (pH 7.4): 584.91
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 128.3±5.0 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) = 2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 68.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000418 (Modified Grain method)
 Subcooled liquid VP: 0.00106 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): 1061
 log Kow used: 2.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 219.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.00E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.01 (KowWin est)
 Log Kaw used: -3.689 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.699
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7244
 Biowin2 (Non-Linear Model) : 0.9353
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7671 (weeks )
 Biowin4 (Primary Survey Model) : 3.7155 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5588
 Biowin6 (MITI Non-Linear Model): 0.4081
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5380
 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): 0.141 Pa (0.00106 mm Hg)
 Log Koa (Koawin est ): 5.699
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.12E-005 
 Octanol/air (Koa) model: 1.23E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000766 
 Mackay model : 0.0017 
 Octanol/air (Koa) model: 9.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2778 E-12 cm3/molecule-sec
 Half-Life = 1.292 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.506 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec
 Half-Life = 3.816 Days (at 7E11 mol/cm3)
 Half-Life = 91.588 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 241.6
 Log Koc: 2.383 

 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 = 0.844 (BCF = 6.981)
 log Kow used: 2.01 (estimated)

 Volatilization from Water:
 Henry LC: 5E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 158.7 hours (6.614 days)
 Half-Life from Model Lake : 1844 hours (76.85 days)

 Removal In Wastewater Treatment:
 Total removal: 2.53 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 percent
 Total to Air: 0.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.06 23.2 1000 
 Water 31.3 360 1000 
 Soil 66.5 720 1000 
 Sediment 0.112 3.24e+003 0 
 Persistence Time: 421 hr




 

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