ChemSpider 2D Image | 2-[(2-Furylmethyl)amino]-7-phenyl-7,8-dihydro-5(6H)-quinazolinone | C19H17N3O2

2-[(2-Furylmethyl)amino]-7-phenyl-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC19H17N3O2
  • Average mass319.357 Da
  • Monoisotopic mass319.132080 Da
  • ChemSpider ID2230981

More details:

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

2-[(2-Furylmethyl)amino]-7-phenyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-7-phenyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(2-Furylméthyl)amino]-7-phényl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 2-[(2-furanylmethyl)amino]-7,8-dihydro-7-phenyl- [ACD/Index Name]
2-(furan-2-ylmethylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
2-[(Furan-2-ylmethyl)-amino]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
2-[(furan-2-ylmethyl)amino]-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
669750-20-3 [RN]
MFCD04221939

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

MLS000064635 [DBID]
SMR000077326 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 295.83
    ACD/KOC (pH 5.5): 2043.43
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.88
    ACD/KOC (pH 7.4): 2043.75
    Polar Surface Area: 68 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 246.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-007 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):  10.79
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -8.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6060
   Biowin2 (Non-Linear Model)     :   0.2823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2083  (months      )
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3054
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8048
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4586 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6025
      Log Koc:  3.780 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+007  hours   (7.089E+005 days)
    Half-Life from Model Lake : 1.856E+008  hours   (7.733E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00156         2.05         1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.716           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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