ChemSpider 2D Image | 4-HQN | C8H6N2O

4-HQN

  • Molecular FormulaC8H6N2O
  • Average mass146.146 Da
  • Monoisotopic mass146.048019 Da
  • ChemSpider ID56797

More details:

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

207-735-8 [EINECS]
3,4-Dihydro-4-oxoquinazoline
3,4-Dihydroquinazolin-4-one
4(1H)-Chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone [ACD/IUPAC Name]
4(1H)-Quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone [ACD/Index Name] [ACD/IUPAC Name]
4(3H)-Quinazolinone [French] [ACD/Index Name] [ACD/IUPAC Name]
491-36-1 [RN]
4-HQN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

84JOT4EY5X [DBID]
MFCD00511302 [DBID]
AC-907/34125008 [DBID]
CCRIS 4693 [DBID]
CCRIS 6801 [DBID]
EU-0000466 [DBID]
H57807_ALDRICH [DBID]
MLS000551010 [DBID]
NSC 5863 [DBID]
NSC5863 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar A17129
      26-36/37 Alfa Aesar A17129
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17129
      H302-H315-H319-H335 Alfa Aesar A17129
      P280h-P305+P351+P338 Alfa Aesar A17129
      Warning Alfa Aesar A17129
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17129

    • Bio Activity:

      Enzymes Tocris Bioscience 2192
      Inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 = 9.5 ?M); displays mixed inhibition with respect to NAD+. Protective against ischemia-reperfusion induced ROS production, and subsequent mitochon drial and cell damage in rat heart. Anti-inflammatory in LPS-induced endotoxic mice in vivo; decreases NF-?B and AP-1 activation. Tocris Bioscience 2192
      Inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 = 9.5 ?M); displays mixed inhibition with respect to NAD+. Protective against ischemia-reperfusion induced ROS production, and subsequent mitochondrial and cell damage in rat heart. Anti-inflammatory in LPS-induced endotoxic mice in vivo; decreases NF-?B and AP-1 activation. Tocris Bioscience 2192
      Inhibitor of poly(ADP-ribose) polymerase (PARP) (IC50 = 9.5 muM); displays mixed inhibition with respect to NAD+. Protective against ischemia-reperfusion induced ROS production, and subsequent mitochondrial and cell damage in rat heart. Anti-inflammatory in LPS-induced endotoxic mice in vivo; decreases NF-kappaB and AP-1 activation. Tocris Bioscience 2192
      PARP inhibitor Tocris Bioscience 2192
      Poly(ADP-ribose) Polymerase Tocris Bioscience 2192
      Polymerases Tocris Bioscience 2192
  • Gas Chromatography

    • Retention Index (Kovats):

      1504 (estimated with error: 89) NIST Spectra mainlib_133790, replib_128633, replib_234451
      1733 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 491361; Active phase: OV-1; Data type: Kovats RI; Authors: Papp, O.; Szasz, Gy.; Orfi, L.; Hermecz, I., Correlation between structure and gas chromatographic behaviour of nitrogen-containing heterocyclic compounds. II. Alkyl substitution of quinazolone derivatives, J. Chromatogr., 537, 1991, 371-376.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1733 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 491361; Active phase: OV-1; Data type: Normal alkane RI; Authors: Zhang, X.; Li, J.; Cao, W., Quantitative structure-retention relationship for quinazoline derivatives, J. Beijing Inst. Chem. Technol., 30(5), 2003, 101-104.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 324.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 150.2±20.4 °C
Index of Refraction: 1.705
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 108.4±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  2.572e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.267E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -7.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.2742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1650
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2160
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9286 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.4
      Log Koc:  2.581 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+006  hours   (8.08E+004 days)
    Half-Life from Model Lake : 2.115E+007  hours   (8.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00517         4.51         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


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