ChemSpider 2D Image | 2-{[(4-Oxo-2-phenyl-3(4H)-quinazolinyl)imino]methyl}phenyl 1,3-benzodioxole-5-carboxylate | C29H19N3O5

2-{[(4-Oxo-2-phenyl-3(4H)-quinazolinyl)imino]methyl}phenyl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC29H19N3O5
  • Average mass489.478 Da
  • Monoisotopic mass489.132477 Da
  • ChemSpider ID3868083

More details:

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

1,3-Benzodioxole-5-carboxylate de 2-{[(4-oxo-2-phényl-3(4H)-quinazolinyl)imino]méthyl}phényle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, 2-[[(4-oxo-2-phenyl-3(4H)-quinazolinyl)imino]methyl]phenyl ester [ACD/Index Name]
2-{[(4-Oxo-2-phenyl-3(4H)-chinazolinyl)imino]methyl}phenyl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
2-{[(4-Oxo-2-phenyl-3(4H)-quinazolinyl)imino]methyl}phenyl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 734.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.7±35.7 °C
Index of Refraction: 1.680
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2058.40
ACD/KOC (pH 5.5): 8192.58
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2058.40
ACD/KOC (pH 7.4): 8192.58
Polar Surface Area: 90 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 362.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-016  (Modified Grain method)
    Subcooled liquid VP: 9.2E-013 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):  0.02135
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -15.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0806
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1634  (months      )
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0317
 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):  1.23E-010 Pa (9.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+004 
       Octanol/air (Koa) model:  8.18E+007 
   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 =  44.8969 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 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    :  2.318E+006
      Log Koc:  6.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.651E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.485  days   
  Kb Half-Life at pH 7:     104.853  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.441 (BCF = 2761)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.36E+013  hours   (3.067E+012 days)
    Half-Life from Model Lake : 8.029E+014  hours   (3.345E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000123        5.72         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr

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