ChemSpider 2D Image | etaqualone | C17H16N2O

etaqualone

  • Molecular FormulaC17H16N2O
  • Average mass264.322 Da
  • Monoisotopic mass264.126251 Da
  • ChemSpider ID22357

More details:

Featured data source
The Merck Index Online

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

2-Methyl-3-(o-ethylphenyl)-4-quinazolone
3-(2-Ethylphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2-Ethylphenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2-Éthylphényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-ethylphenyl)-2-methyl- [ACD/Index Name]
7432-25-9 [RN]
etacualona [Spanish] [INN]
etaqualone [INN] [Wiki]
étaqualone [French] [INN]
etaqualonum [Latin] [INN]
More...

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

BRN 0887484 [DBID]
NCIOpen2_006345 [DBID]
NSC 96163 [DBID]
NSC96163 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±26.8 °C
Index of Refraction: 1.614
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.09
ACD/KOC (pH 5.5): 919.79
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.36
ACD/KOC (pH 7.4): 922.35
Polar Surface Area: 33 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 231.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-007  (Modified Grain method)
    MP  (exp database):  81 deg C
    Subcooled liquid VP: 1.91E-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):  1.503
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -6.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8865
   Biowin2 (Non-Linear Model)     :   0.9258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7762
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5147 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4901
      Log Koc:  3.690 

 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 = 3.012 (BCF = 1028)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+005  hours   (1.084E+004 days)
    Half-Life from Model Lake : 2.837E+006  hours   (1.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0232          14.7         1000       
   Water     9.16            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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