Found 198 results

Search term: DATA_SOURCE in ('Ecker Research Group')

ChemSpider 2D Image | 2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one | C29H26N2O2

2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID2369486

More details:






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

2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-[4-(Benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[4-(Benzyloxy)phényl]-3-(4-éthylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 3-(4-ethylphenyl)-2,3-dihydro-2-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-(4-(benzyloxy)phenyl)-3-(4-ethylphenyl)-2,3-dihydroquinazolin-4(1H)-one
2-[4-(benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydroquinazolin-4(1H)-one
3-(4-ethylphenyl)-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
3-(4-ethylphenyl)-2-[4-(phenylmethoxy)phenyl]-1,2,3-trihydroquinazolin-4-one
311786-93-3 [RN]
More...

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

A1570/0068471 [DBID]
AG-205/37047245 [DBID]
BAS 00687396 [DBID]
ChemDiv1_010994 [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: 651.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 130.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18281.27
    ACD/KOC (pH 5.5): 39113.63
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18281.71
    ACD/KOC (pH 7.4): 39114.57
    Polar Surface Area: 42 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 365.7±3.0 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) =  6.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  613.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  265.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.29E-014  (Modified Grain method)
        Subcooled liquid VP: 3.19E-011 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):  0.0136
           log Kow used: 6.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00020833 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.065E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.02  (KowWin est)
      Log Kaw used:  -10.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.348
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8317
       Biowin2 (Non-Linear Model)     :   0.9044
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9388  (months      )
       Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3975
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4113
     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):  4.25E-009 Pa (3.19E-011 mm Hg)
      Log Koa (Koawin est  ): 16.348
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  705 
           Octanol/air (Koa) model:  5.47E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 165.5072 E-12 cm3/molecule-sec
          Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.776 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.409E+006
          Log Koc:  6.382 
    
     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 = 3.932 (BCF = 8543)
           log Kow used: 6.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.061E+009  hours   (4.422E+007 days)
        Half-Life from Model Lake : 1.158E+010  hours   (4.824E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.24  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.47  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       0.0159          1.55         1000       
       Water     2.86            1.44e+003    1000       
       Soil      39.1            2.88e+003    1000       
       Sediment  58.1            1.3e+004     0          
         Persistence Time: 3.98e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement