clorofene C13H11ClO structure

C13H11ClO structure
Molecular Formula C13H11ClO
Average mass 218.679 Da
Density 1.2±0.1 g/cm3
Boiling Point 339.6±27.0 °C at 760 mmHg
Flash Point 159.2±23.7 °C
Molar Refractivity 62.3±0.3 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 179.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-37/38-41-50/53 Alfa Aesar B20112
      26-36/37/39-57 Alfa Aesar B20112
      9 Alfa Aesar B20112
      Danger Alfa Aesar B20112
      Danger Biosynth W-108479
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar B20112
      GHS05; GHS07; GHS09 Biosynth W-108479
      H302; H315; H318; H335; H410 Biosynth W-108479
      H318-H400-H410-H302-H335-H315 Alfa Aesar B20112
      P261; P273; P280; P305+P351+P338; P501 Biosynth W-108479
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20112
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20112
  • Gas Chromatography
    • Retention Index (Kovats):

      1867 (estimated with error: 89) NIST Spectra mainlib_232679, replib_69999, replib_290959
    • Retention Index (Normal Alkane):

      1878.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 120321; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
    • Retention Index (Linear):

      1852.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 120321; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 159.2±23.7 °C
Index of Refraction: 1.613
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1120.27
ACD/KOC (pH 5.5): 5300.29
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1116.02
ACD/KOC (pH 7.4): 5280.15
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 179.2±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) = 4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 335.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.06E-005 (Modified Grain method)
 MP (exp database): 48.5 deg C
 BP (exp database): 160-162 @ 3.5 mm Hg deg C
 Subcooled liquid VP: 8.31E-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): 35.83
 log Kow used: 4.18 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 149 mg/L (25 deg C)
 Exper. Ref: WERNER,FA ET AL. (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23.729 mg/L
 Wat Sol (Exper. database match) = 149.00
 Exper. Ref: WERNER,FA ET AL. (1983)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.70E-008 atm-m3/mole
 Group Method: 9.96E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.18 (KowWin est)
 Log Kaw used: -5.820 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.000
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7596
 Biowin2 (Non-Linear Model) : 0.7636
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5128 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3429 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1420
 Biowin6 (MITI Non-Linear Model): 0.0641
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1525
 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): 0.0111 Pa (8.31E-005 mm Hg)
 Log Koa (Koawin est ): 10.000
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000271 
 Octanol/air (Koa) model: 0.00245 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00969 
 Mackay model : 0.0212 
 Octanol/air (Koa) model: 0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.7740 E-12 cm3/molecule-sec
 Half-Life = 0.602 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.221 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.024E+004
 Log Koc: 4.481 

 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 = 2.518 (BCF = 329.9)
 log Kow used: 4.18 (estimated)

 Volatilization from Water:
 Henry LC: 9.96E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.693E+004 hours (3622 days)
 Half-Life from Model Lake : 9.484E+005 hours (3.952E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 38.89 percent
 Total biodegradation: 0.39 percent
 Total sludge adsorption: 38.50 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 0.0616 14.4 1000 
 Water 11.4 900 1000 
 Soil 84.5 1.8e+003 1000 
 Sediment 4.09 8.1e+003 0 
 Persistence Time: 1.76e+003 hr




 

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