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

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

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID4664492
  • 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-m-tolyl-3H-quinazolin-4-one
3-(3-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Méthylphényl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-Methylphenyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(3-methylphenyl)-2-[(E)-2-(5-nitro-2-furanyl)ethenyl]- [ACD/Index Name]
1164464-01-0 [RN]
3-(3-methylphenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4(3H)-one
3-(3-methylphenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
3-(m-tolyl)-2-[(E)-2-(5-nitro-2-furyl)vinyl]quinazolin-4-one

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

BAS 04054916 [DBID]
MLS000550254 [DBID]
SMR000178106 [DBID]
ZINC04142545 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.3±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: 301.1±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): 859.55
    ACD/KOC (pH 5.5): 4384.78
    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 =  94.8282 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 102.4282 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.354 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.253 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       0.00135         2.45         1000       
       Water     4.1             1.44e+003    1000       
       Soil      60.8            2.88e+003    1000       
       Sediment  35.1            1.3e+004     0          
         Persistence Time: 4.22e+003 hr
    
    
    
    
                        

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