ChemSpider 2D Image | 2-(4-tert-Butylphenyl)quinazolin-4-ol | C18H18N2O

2-(4-tert-Butylphenyl)quinazolin-4-ol

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID606966

More details:






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

2-(4-Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One
2-(4-tert-butylphenyl)-4(3H)-quinazolinone
2-(4-tert-Butylphenyl)quinazolin-4(3H)-one
2-(4-tert-Butylphenyl)quinazolin-4-ol
2-[4-(2-Methyl-2-propanyl)phenyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phényl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[4-(tert-butyl)phenyl]-4(1H)-quinazolinone
4(1H)-Quinazolinone, 2-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
4(3H)-quinazolinone, 2-[4-(1,1-dimethylethyl)phenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0010985 [DBID]
Maybridge3_001832 [DBID]
ZINC00072075 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±26.8 °C
Index of Refraction: 1.605
Molar Refractivity: 84.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 40.80
ACD/KOC (pH 5.5): 206.47
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 666.08
ACD/KOC (pH 7.4): 3370.32
Polar Surface Area: 41 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 246.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  1.172
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1973
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2370  (months      )
   Biowin4 (Primary Survey Model) :   3.1843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1391
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7781
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  5.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5419 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 3.038 (BCF = 1091)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+007  hours   (5.341E+005 days)
    Half-Life from Model Lake : 1.398E+008  hours   (5.827E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0166          5.76         1000       
   Water     7.14            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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