ChemSpider 2D Image | N-[2-(2-Furyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide | C19H15N3O3

N-[2-(2-Furyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID2745213

More details:






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

Benzamide, N-[2-(2-furanyl)-1,4-dihydro-4-oxo-3(2H)-quinazolinyl]- [ACD/Index Name]
N-[2-(2-Furyl)-4-oxo-1,4-dihydro-3(2H)-chinazolinyl]benzamid [German] [ACD/IUPAC Name]
N-[2-(2-Furyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide [ACD/IUPAC Name]
N-[2-(2-Furyl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide [French] [ACD/IUPAC Name]
N-[2-(2-Furyl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]benzamide
874455-69-3 [RN]
N-(2-(2-furyl)-4-oxo(1,2,3-trihydroquinazolin-3-yl))benzamide
N-[2-(2-furyl)-4-keto-1,2-dihydroquinazolin-3-yl]benzamide
N-[2-(furan-2-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
N-[2-(furan-2-yl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]benzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.70
ACD/KOC (pH 5.5): 202.46
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.69
ACD/KOC (pH 7.4): 202.17
Polar Surface Area: 75 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 238.4±5.0 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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.29E-010 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):  246.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1606.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4832
   Biowin2 (Non-Linear Model)     :   0.1379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3356
 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):  5.72E-008 Pa (4.29E-010 mm Hg)
  Log Koa (Koawin est  ): 13.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.4 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2211 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5067
      Log Koc:  3.705 

 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 = 0.653 (BCF = 4.497)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+009  hours   (3.275E+008 days)
    Half-Life from Model Lake : 8.575E+010  hours   (3.573E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00451         1.11         1000       
   Water     28.2            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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