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-3,4-dihydroquinazolin-4-one
2-Ethyl-3H-quinazolin-4-one
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(1H)-one
2-Ethylquinazolin-4(3H)-one
2-ethylquinazolin-4-ol
3137-64-2 [RN]
4(1H)-Quinazolinone, 2-ethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03135774 [DBID]

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

    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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