ChemSpider 2D Image | N-[7-(2-Furyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide | C19H15N3O3

N-[7-(2-Furyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID2160975

More details:






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

Benzamide, N-[7-(2-furanyl)-5,6,7,8-tetrahydro-5-oxo-2-quinazolinyl]- [ACD/Index Name]
N-[7-(2-Furyl)-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl]benzamid [German] [ACD/IUPAC Name]
N-[7-(2-Furyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide [ACD/IUPAC Name]
N-[7-(2-Furyl)-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl]benzamide [French] [ACD/IUPAC Name]
N-[7-(2-Furyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide
354538-22-0 [RN]
N-(7-(2-furyl)-5-oxo(6,7,8-trihydroquinazolin-2-yl))benzamide
N-(7-Furan-2-yl-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl)-benzamide
N-[7-(2-furyl)-5-keto-7,8-dihydro-6H-quinazolin-2-yl]benzamide
N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02101916 [DBID]
MLS000061495 [DBID]
SMR000070674 [DBID]

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: 1.662
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.41
ACD/KOC (pH 5.5): 731.40
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.32
ACD/KOC (pH 7.4): 730.44
Polar Surface Area: 85 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 245.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  19.47
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0875
 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):  4.56E-007 Pa (3.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58 
       Octanol/air (Koa) model:  30.3 
   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 = 109.2407 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  836.6
      Log Koc:  2.923 

 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 = 0.807 (BCF = 6.408)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.815E+009  hours   (2.006E+008 days)
    Half-Life from Model Lake : 5.253E+010  hours   (2.189E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000663        2.35         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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