ChemSpider 2D Image | 2-ethylquinazolin-4-ol | C10H10N2O

2-ethylquinazolin-4-ol

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID461110

More details:






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

2-Ethyl-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-Ethyl-4(1H)-quinazolinone [ACD/IUPAC Name]
2-Éthyl-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-Ethylquinazolin-4(3H)-one
2-ethylquinazolin-4-ol
4(1H)-Quinazolinone, 2-ethyl- [ACD/Index Name]
4-quinazolinol, 2-ethyl-
.; 3137-64-2
[3137-64-2]
2-ethyl-1h-quinazolin-4-one
More...

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

CCRIS 4693 [DBID]
ZINC03135774 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11603] , [NC-40759] , [NC-40761]
    • Safety:

      20/21/22 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      20/21/36/37/39 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      GHS07; GHS09 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      H332; H403 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      IRRITANT Matrix Scientific 063863
      P309+P311; P211; P242 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      R52/53 Novochemy [NC-11603] , [NC-40759] , [NC-40761]
      Warning Novochemy [NC-11603] , [NC-40759] , [NC-40761]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 145.6±23.2 °C
Index of Refraction: 1.625
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.00
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.69
ACD/KOC (pH 7.4): 149.82
Polar Surface Area: 41 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 142.3±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  747.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2705.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.528E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -7.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4309
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1230
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 9.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2027 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 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 = 1.009 (BCF = 10.2)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+006  hours   (5E+004 days)
    Half-Life from Model Lake : 1.309E+007  hours   (5.454E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.00679         6.39         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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