ChemSpider 2D Image | 2-[(4,7-Dimethyl-2-quinazolinyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone | C22H19N5O2

2-[(4,7-Dimethyl-2-quinazolinyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID2955736

More details:

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

2-[(4,7-Dimethyl-2-chinazolinyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(4,7-Diméthyl-2-quinazolinyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(4,7-Dimethylquinazolin-2-yl)amino]-7-(2-furyl)-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-7-(2-furanyl)-7,8-dihydro- [ACD/Index Name]
2-(4,7-Dimethyl-quinazolin-2-ylamino)-7-furan-2-yl-7,8-dihydro-6H-quinazolin-5-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(2-furyl)-6,7,8-trihydroquinazolin-5-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-7-(furan-2-yl)-7,8-dihydroquinazolin-5(6H)-one
2-{[(2E)-4,7-dimethylquinazolin-2(1H)-ylidene]amino}-7-(furan-2-yl)-7,8-dihydroquinazolin-5(6H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.2±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.2±32.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 232.85
    ACD/KOC (pH 5.5): 1629.85
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 281.63
    ACD/KOC (pH 7.4): 1971.33
    Polar Surface Area: 94 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 71.2±3.0 dyne/cm
    Molar Volume: 285.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.3118
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.0747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   2.8869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3797
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5683
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 17.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  2.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8918 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.147 

 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 = 2.141 (BCF = 138.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.345E+010  hours   (3.894E+009 days)
    Half-Life from Model Lake : 1.019E+012  hours   (4.248E+010 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       6.39e-005       1.43         1000       
   Water     6.94            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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