ChemSpider 2D Image | 6-methyl-4-quinazolinol | C9H8N2O

6-methyl-4-quinazolinol

  • Molecular FormulaC9H8N2O
  • Average mass160.173 Da
  • Monoisotopic mass160.063660 Da
  • ChemSpider ID269871

More details:

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

19181-53-4 [RN]
4(3H)-Quinazolinone, 6-methyl- [ACD/Index Name]
4-HYDROXY-6-METHYLQUINAZOLINE
4-quinazolinol, 6-methyl-
6-Methyl-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-Methyl-4(1H)-quinazolinone [ACD/IUPAC Name]
6-Méthyl-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
6-methyl-4-quinazolinol
6-Methylquinazolin-4(3H)-one
6-methylquinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_006174 [DBID]
NSC201968 [DBID]
ZINC00078964 [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: 386.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.6±22.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 45.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.99
    ACD/KOC (pH 5.5): 76.14
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 2.99
    ACD/KOC (pH 7.4): 76.17
    Polar Surface Area: 41 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 126.2±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-007  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  7596
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4922
   Biowin2 (Non-Linear Model)     :   0.3553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1565
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0603
 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):  0.00115 Pa (8.59E-006 mm Hg)
  Log Koa (Koawin est  ): 8.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.000196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0864 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8474 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.7
      Log Koc:  2.791 

 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 = 0.160 (BCF = 1.446)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+006  hours   (7.661E+004 days)
    Half-Life from Model Lake : 2.006E+007  hours   (8.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00557         3.9          1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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