ChemSpider 2D Image | 2-[2-(5-Nitro-furan-2-yl)-vinyl]-3-p-tolyl-3H-quinazolin-4-one | C21H15N3O4

2-[2-(5-Nitro-furan-2-yl)-vinyl]-3-p-tolyl-3H-quinazolin-4-one

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID4664437

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[2-(5-Nitro-furan-2-yl)-vinyl]-3-p-tolyl-3H-quinazolin-4-one
3-(4-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthylphényl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(4-methylphenyl)-2-[(E)-2-(5-nitro-2-furanyl)ethenyl]- [ACD/Index Name]
2-[(1E)-2-(5-nitro(2-furyl))vinyl]-3-(4-methylphenyl)-3-hydroquinazolin-4-one
213686-84-1 [RN]
3-(4-methylphenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4(3H)-one
3-(4-methylphenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

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

BAS 04054915 [DBID]
MLS000558815 [DBID]
SMR000178105 [DBID]
ZINC04142526 [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: 574.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 859.53
    ACD/KOC (pH 5.5): 4384.69
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 859.59
    ACD/KOC (pH 7.4): 4384.96
    Polar Surface Area: 92 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 280.2±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.0365
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5296
   Biowin2 (Non-Linear Model)     :   0.1775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4190
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  3.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.2346 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.506 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.207E+005
      Log Koc:  5.082 

 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 = 3.536 (BCF = 3433)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+009  hours   (9.8E+007 days)
    Half-Life from Model Lake : 2.566E+010  hours   (1.069E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00136         2.94         1000       
   Water     4.09            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

    Click to predict properties on the Chemicalize site


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