ChemSpider 2D Image | MFCD01686709 | C16H13N3O2

MFCD01686709

  • Molecular FormulaC16H13N3O2
  • Average mass279.293 Da
  • Monoisotopic mass279.100769 Da
  • ChemSpider ID649340

More details:

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

2-(4-Oxo-3(4H)-chinazolinyl)-N-phenylacetamid [German] [ACD/IUPAC Name]
2-(4-Oxo-3(4H)-quinazolinyl)-N-phenylacetamide [ACD/IUPAC Name]
2-(4-Oxo-3(4H)-quinazolinyl)-N-phénylacétamide [French] [ACD/IUPAC Name]
3(4H)-Quinazolineacetamide, 4-oxo-N-phenyl- [ACD/Index Name]
MFCD01686709
108086-38-0 [RN]
2-(4-Oxo-4H-quinazolin-3-yl)-N-phenyl-acetamide
2-(4-oxoquinazolin-3(4H)-yl)-N-phenylacetamide
2-(4-oxoquinazolin-3-yl)-N-phenylacetamide
3(4H)-QUINAZOLINEACETAMIDE,4-OXO-N-PHENYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03260034 [DBID]
BRN 0384912 [DBID]
ZINC00182261 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 80.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.87
    ACD/KOC (pH 5.5): 152.37
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.87
    ACD/KOC (pH 7.4): 152.37
    Polar Surface Area: 62 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 219.4±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1886
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1630
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8749
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 11.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.0347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3615 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1072
      Log Koc:  3.030 

 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 = 0.141 (BCF = 1.385)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+008  hours   (1.914E+007 days)
    Half-Life from Model Lake : 5.011E+009  hours   (2.088E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00251         6.52         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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