Found 640 results

Search term: MF = 'C_{28}H_{22}N_{4}O_{2}'
ChemSpider 2D Image | 5-Amino-11-(2-furyl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-quino[1,2-a]quinazoline-7-carbonitrile | C28H22N4O2

5-Amino-11-(2-furyl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-quino[1,2-a]quinazoline-7-carbonitrile

  • Molecular FormulaC28H22N4O2
  • Average mass446.500 Da
  • Monoisotopic mass446.174286 Da
  • ChemSpider ID4055451

More details:

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

5-Amino-11-(2-furyl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-chinolino[1,2-a]chinazolin-7-carbonitril [German] [ACD/IUPAC Name]
5-Amino-11-(2-furyl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-quino[1,2-a]quinazoline-7-carbonitrile
5-Amino-11-(2-furyl)-8-(4-méthylphényl)-9-oxo-9,10,11,12-tétrahydro-8H-quinoléino[1,2-a]quinazoline-7-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-11-(2-furyl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-quinolino[1,2-a]quinazoline-7-carbonitrile [ACD/IUPAC Name]
8H-Quino[1,2-a]quinazoline-7-carbonitrile, 5-amino-11-(2-furanyl)-9,10,11,12-tetrahydro-8-(4-methylphenyl)-9-oxo- [ACD/Index Name]
5-amino-11-(furan-2-yl)-8-(4-methylphenyl)-9-oxo-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
5-amino-11-(furan-2-yl)-8-(4-methylphenyl)-9-oxo-9,10,11,12-tetrahydro-8H-quino[1,2-a]quinazoline-7-carbonitrile
900271-00-3 [RN]
YZDDHMRVSBDWOD-UHFFFAOYSA-N

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±34.3 °C
    Index of Refraction: 1.730
    Molar Refractivity: 129.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1103.03
    ACD/KOC (pH 5.5): 5148.55
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1174.01
    ACD/KOC (pH 7.4): 5479.84
    Polar Surface Area: 96 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 323.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-011 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):  0.07007
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.5909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6225  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3599
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4549
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  1.65E+005 
   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 = 219.7607 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.781876 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.588 Min
   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    :  1.359E+006
      Log Koc:  6.133 

 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 = 2.983 (BCF = 961.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.649E+011  hours   (2.354E+010 days)
    Half-Life from Model Lake : 6.163E+012  hours   (2.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000362        0.245        1000       
   Water     3.54            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.4            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

    Click to predict properties on the Chemicalize site


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