N-(2-Furylmethyl)-3-{1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl}propanamide

Molecular FormulaC₂₆H₂₃N₅O₅
Average mass485.491 Da
Monoisotopic mass485.169922 Da
ChemSpider ID2491415

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Names and Synonyms
Database ID(s)

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

3(2H)-Quinazolinepropanamide, N-(2-furanylmethyl)-1,4-dihydro-1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo- [ACD/Index Name]

N-(2-Furylmethyl)-3-{1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl}propanamid [German] [ACD/IUPAC Name]

N-(2-Furylmethyl)-3-{1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl}propanamide [ACD/IUPAC Name]

N-(2-Furylméthyl)-3-{1-[(6-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)méthyl]-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl}propanamide [French] [ACD/IUPAC Name]

852454-60-5 [RN]

N-(2-furylmethyl)-3-[1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]propanamide

N-(furan-2-ylmethyl)-3-(1-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanamide

N-(furan-2-ylmethyl)-3-[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-[(furan-2-yl)methyl]-3-[1-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]propanamide

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

ChemDiv3_008672 [DBID]

EU-0091079 [DBID]

MLS000090626 [DBID]

SMR000025230 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.693
Molar Refractivity:	132.2±0.5 cm³
#H bond acceptors:	10
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	2.54
ACD/LogD (pH 5.5):	1.92
ACD/BCF (pH 5.5):	16.96
ACD/KOC (pH 5.5):	262.00
ACD/LogD (pH 7.4):	1.93
ACD/BCF (pH 7.4):	17.41
ACD/KOC (pH 7.4):	269.01
Polar Surface Area:	116 Å²
Polarizability:	52.4±0.5 10^-24cm³
Surface Tension:	60.4±7.0 dyne/cm
Molar Volume:	344.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  790.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-019  (Modified Grain method)
    Subcooled liquid VP: 5.95E-016 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):  72.8
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -21.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.8171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0179  (months      )
   Biowin4 (Primary Survey Model) :   3.5581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3037
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2707
 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):  7.93E-014 Pa (5.95E-016 mm Hg)
  Log Koa (Koawin est  ): 23.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+007 
       Octanol/air (Koa) model:  2.61E+010 
   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 = 280.2953 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.475 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   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    :  5.528E+004
      Log Koc:  4.743 

 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 = 0.279 (BCF = 1.9)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.014E+020  hours   (1.256E+019 days)
    Half-Life from Model Lake : 3.288E+021  hours   (1.37E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.99e-007       0.755        1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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N-(2-Furylmethyl)-3-{1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl}propanamide

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