ChemSpider 2D Image | MFCD01686030 | C15H11FN2O

MFCD01686030

  • Molecular FormulaC15H11FN2O
  • Average mass254.259 Da
  • Monoisotopic mass254.085541 Da
  • ChemSpider ID57034

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1897-87-6 [RN]
3-(2-Fluorophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2-Fluorophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-Fluorophenyl)-2-methylquinazolin-4-one
3-(2-Fluorphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-fluorophenyl)-2-methyl- [ACD/Index Name]
MFCD01686030
[1897-87-6] [RN]
2-Methyl-3-(2-fluorophenyl)-4(3H)-quinazolinone
2-Methyl-3-(2'-fluorphenyl)chinazolinone-(4) [German]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS135009 [DBID]
AIDS-135009 [DBID]
AO-476/40689652 [DBID]
B 227 [DBID]
BRN 0800571 [DBID]
NCI60_011357 [DBID]
NSC634172 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 392.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.3±28.4 °C
    Index of Refraction: 1.621
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.13
    ACD/KOC (pH 5.5): 407.75
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.13
    ACD/KOC (pH 7.4): 407.79
    Polar Surface Area: 33 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 203.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  8.894
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -6.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0267
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.6998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1659
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  0.00109 Pa (8.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0904 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4772 E-12 cm3/molecule-sec
      Half-Life =     1.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (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 = 2.367 (BCF = 232.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+005  hours   (1.337E+004 days)
    Half-Life from Model Lake :   3.5E+006  hours   (1.458E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0148          46.9         1000       
   Water     8.61            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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