ChemSpider 2D Image | 2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone | C21H15N3O5

2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID2200366

More details:

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

2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(6-Nitro-1,3-benzodioxol-5-yl)-3-phényl-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-2-(6-nitro-1,3-benzodioxol-5-yl)-3-phenyl- [ACD/Index Name]
2-(6-nitro(2H-benzo[d]1,3-dioxolen-5-yl))-3-phenyl-1,2,3-trihydroquinazolin-4-one
2-(6-nitro-1,3-benzodioxol-5-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
2-(6-nitro-1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
2-(6-nitro-2H-1,3-benzodioxol-5-yl)-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
MFCD02625633

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

A2394/0101366 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 604.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.3±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.86
    ACD/KOC (pH 5.5): 1570.89
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.86
    ACD/KOC (pH 7.4): 1570.89
    Polar Surface Area: 97 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 271.2±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 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):  3.484
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.941E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -13.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.8861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1741
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7861
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  9.35E+003 
   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 = 132.9786 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9858
      Log Koc:  3.994 

 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 = 1.662 (BCF = 45.93)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+012  hours   (6.376E+010 days)
    Half-Life from Model Lake : 1.669E+013  hours   (6.955E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.18e-005       1.93         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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