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Search term: CXECLFNOIIJXTR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD01759615 | C22H16N2O2

MFCD01759615

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID56989

More details:

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

108664-70-6 [RN]
3-(2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl)quinazolin-4(3H)-one
3-(2-(1,1'-BIPHENYL)-4-YL-2-OXOETHYL)-4(3H)-QUINAZOLINONE
3-(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)-4(3H)-quinazolinone
3-[2-(4-Biphenylyl)-2-oxoethyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[2-(4-Biphenylyl)-2-oxoethyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[2-(4-Biphénylyl)-2-oxoéthyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-[1,1'-biphenyl]-4-yl-2-oxoethyl)- [ACD/Index Name]
MFCD01759615
3-(2-((1,1'-Biphenyl)-4-yl)-2-oxoethyl)-4(3H)-quinazolinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5351029 [DBID]
ZINC00408103 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±30.7 °C
Index of Refraction: 1.645
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.67
ACD/KOC (pH 5.5): 2766.48
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.67
ACD/KOC (pH 7.4): 2766.49
Polar Surface Area: 50 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 282.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  1.861
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0807
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4202 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.908E+004
      Log Koc:  4.691 

 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 = 1.688 (BCF = 48.75)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.586E+009  hours   (2.744E+008 days)
    Half-Life from Model Lake : 7.185E+010  hours   (2.994E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000485        7.68         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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