mecloqualone C15H11ClN2O structure

C15H11ClN2O structure
Molecular Formula C15H11ClN2O
Average mass 270.714 Da
Density 1.3±0.1 g/cm3
Boiling Point 421.7±47.0 °C at 760 mmHg
Flash Point 208.9±29.3 °C
Molar Refractivity 76.3±0.5 cm3
Polarizability 30.2±0.5 10-24cm3
Surface Tension 47.2±7.0 dyne/cm
Molar Volume 209.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2350 (estimated with error: 89) NIST Spectra mainlib_90144, replib_247694
    • Retention Index (Normal Alkane):

      2255 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 340578; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2232.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 340578; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 421.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±29.3 °C
Index of Refraction: 1.648
Molar Refractivity: 76.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.19
ACD/KOC (pH 5.5): 838.25
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.20
ACD/KOC (pH 7.4): 838.37
Polar Surface Area: 33 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 209.8±7.0 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) = 4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 421.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.67E-008 (Modified Grain method)
 Subcooled liquid VP: 2.46E-006 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): 3.001
 log Kow used: 4.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.917E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.43 (KowWin est)
 Log Kaw used: -7.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.551
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6464
 Biowin2 (Non-Linear Model) : 0.4602
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3401 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4972 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1057
 Biowin6 (MITI Non-Linear Model): 0.0255
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9771
 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): 0.000328 Pa (2.46E-006 mm Hg)
 Log Koa (Koawin est ): 11.551
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00915 
 Octanol/air (Koa) model: 0.0873 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.248 
 Mackay model : 0.423 
 Octanol/air (Koa) model: 0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9115 E-12 cm3/molecule-sec
 Half-Life = 2.178 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.133 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2536
 Log Koc: 3.404 

 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 = 2.709 (BCF = 511.2)
 log Kow used: 4.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.85E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.207E+005 hours (2.17E+004 days)
 Half-Life from Model Lake : 5.681E+006 hours (2.367E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 52.30 percent
 Total biodegradation: 0.49 percent
 Total sludge adsorption: 51.80 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 0.0179 52.3 1000 
 Water 10.3 900 1000 
 Soil 83.2 1.8e+003 1000 
 Sediment 6.56 8.1e+003 0 
 Persistence Time: 1.95e+003 hr




 

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