ChemSpider 2D Image | 6-Quinazolinecarboxylic acid | C9H6N2O2

6-Quinazolinecarboxylic acid

  • Molecular FormulaC9H6N2O2
  • Average mass174.156 Da
  • Monoisotopic mass174.042923 Da
  • ChemSpider ID16158998

More details:

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

676326-53-7 [RN]
6-Chinazolincarbonsäure [German] [ACD/IUPAC Name]
6-Quinazolinecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 6-quinazolinecarboxylique [French] [ACD/IUPAC Name]
Quinazoline-6-carboxylic acid
[676326-53-7] [RN]
2-Methylisoquinoline-1,3(2H,4H)-dione
6-Quinazolinecarboxylic acid (9CI)
AGN-PC-03ZJ2I
CTK5C6435
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-06766]

    • Safety:

      20/21/22 Novochemy [NC-06766]
      20/21/36/37/39 Novochemy [NC-06766]
      GHS07; GHS09 Novochemy [NC-06766]
      H332; H403 Novochemy [NC-06766]
      IRRITANT Matrix Scientific 068539
      Irritant SynQuest 4H21-1-22
      P309+P311; P211; P242 Novochemy [NC-06766]
      R36/37/38 SynQuest 4H21-1-22
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4H21-1-22
      TBC SynQuest 4H21-1-22
      Warning Novochemy [NC-06766]
      Xn Novochemy [NC-06766]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 359.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 171.2±20.9 °C
Index of Refraction: 1.697
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 75.8±3.0 dyne/cm
Molar Volume: 122.5±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  8263
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8415
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9022  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.6326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 10.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2605 E-12 cm3/molecule-sec
      Half-Life =     8.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.44
      Log Koc:  1.242 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+008  hours   (5.619E+006 days)
    Half-Life from Model Lake : 1.471E+009  hours   (6.129E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000129        204          1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr

Click to predict properties on the Chemicalize site


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