ChemSpider 2D Image | mecloqualone | C15H11ClN2O

mecloqualone

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID9192

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1215
206-432-8 [EINECS]
2-Methyl-3-(2-chlorophenyl)-4-quinazolone
3-(2-Chlorophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2-Chlorophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
340-57-8 [RN]
4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-methyl- [ACD/Index Name]
meclocualona [Spanish] [INN]
mecloqualone [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09XU4VDV7E [DBID]
AIDS134168 [DBID]
AIDS-134168 [DBID]
B 208 [DBID]
BAS 04894077 [DBID]
BRN 0228324 [DBID]
DEA No. 2572 [DBID]
NSC 142005 [DBID]
NSC142005 [DBID]
NSC-142005 [DBID]
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  • 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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